NP-MRD: Showing NP-Card for 6-Hydroxysordarin (NP0004009)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 01:31:50 UTC

Updated at

2021-07-15 16:47:59 UTC

NP-MRD ID

NP0004009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-Hydroxysordarin

Provided By

NPAtlas

Description

(4S,5S,6S,8R)-2-{[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy]methyl}-9-formyl-6-hydroxy-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0²,¹¹.0⁴,⁸]Tridec-12-ene-1-carboxylic acid belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 6-Hydroxysordarin is found in Mortierella ramanniana IMI 035044 and Streptomyces. It was first documented in 2001 (PMID: 11827037). Based on a literature review very few articles have been published on (4S,5S,6S,8R)-2-{[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy]methyl}-9-formyl-6-hydroxy-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0²,¹¹.0⁴,⁸]Tridec-12-ene-1-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117493D          

 76 80  0  0  0  0            999 V2000
    7.6674    0.0362   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    0.6734   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686    0.0217   -0.7000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5484   -0.5498    0.4061 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2969   -1.6732    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -0.9862   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.1617   -0.4042 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2869   -0.1910   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    0.3082    0.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9664   -0.1327   -0.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0537   -1.5891   -0.1342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3205   -2.1158    0.3903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4891   -0.0628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2469   -3.8830   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -3.4230    0.0220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7758   -4.2689    0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -1.9462    0.3375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4190   -1.3175   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2461    0.1591   -0.1953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5238    0.8443    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819    0.6216    0.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    0.5320   -1.6091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2509    0.5753   -1.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0116    1.9732   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    2.0064    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    3.2743    1.0239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2173    3.6336    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    4.4159    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.6208    0.6334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1850    0.4246    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.1369    2.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.5391    2.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    0.9796   -1.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7893    2.3119   -1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.8959   -1.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9339    0.5137   -2.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    0.6021    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226   -0.9978   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378    0.1455   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -0.8545   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.2304    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -2.3244    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -1.2321    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -2.2505    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.7550    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -0.1350    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    1.4026    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -1.9350   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -2.0242    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -2.1532    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -4.2433    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -3.1239   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -4.7795   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -4.2368   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -3.6031   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -4.5359    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -1.9011    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -1.6474   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -1.7134   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202    1.6438   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    1.5173   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -0.1661   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    0.2439   -2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.7702   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    3.1836    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381    2.9487    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    4.7018    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    3.5953    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    5.3729    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    4.4359   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    4.2449    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    1.1731    2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.6730   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.6818   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.9276   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -0.4857   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35  3  1  0  0  0  0
 23 10  1  0  0  0  0
 29 10  1  0  0  0  0
 18 12  1  0  0  0  0
 29 19  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  6  0  0  0
  4 41  1  1  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  7 45  1  1  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  1  0  0  0
 13 51  1  1  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  6  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  6  0  0  0
 20 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  6  0  0  0
 24 64  1  0  0  0  0
 26 65  1  1  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  6  0  0  0
 34 74  1  0  0  0  0
 35 75  1  6  0  0  0
 36 76  1  0  0  0  0
M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    7.6674    0.0362   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    0.6734   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686    0.0217   -0.7000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5484   -0.5498    0.4061 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2969   -1.6732    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -0.9862   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.1617   -0.4042 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2869   -0.1910   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    0.3082    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -0.1327   -0.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0537   -1.5891   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -2.1158    0.3903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4891   -0.0628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2469   -3.8830   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -3.4230    0.0220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7758   -4.2689    0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -1.9462    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.3175   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2461    0.1591   -0.1953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5238    0.8443    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819    0.6216    0.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    0.5320   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    0.5753   -1.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0116    1.9732   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    2.0064    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    3.2743    1.0239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2173    3.6336    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    4.4159    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.6208    0.6334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1850    0.4246    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.1369    2.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.5391    2.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    0.9796   -1.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7893    2.3119   -1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.8959   -1.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9339    0.5137   -2.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    0.6021    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226   -0.9978   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378    0.1455   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -0.8545   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.2304    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -2.3244    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -1.2321    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -2.2505    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.7550    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -0.1350    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    1.4026    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -1.9350   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -2.0242    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -2.1532    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -4.2433    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -3.1239   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -4.7795   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -4.2368   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -3.6031   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -4.5359    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -1.9011    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -1.6474   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -1.7134   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202    1.6438   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    1.5173   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -0.1661   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    0.2439   -2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.7702   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    3.1836    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381    2.9487    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    4.7018    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    3.5953    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    5.3729    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    4.4359   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    4.2449    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    1.1731    2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.6730   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.6818   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.9276   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -0.4857   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  1
 30 31  2  0
 30 32  1  0
  7 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  3  1  0
 23 10  1  0
 29 10  1  0
 18 12  1  0
 29 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  6
  4 41  1  1
  5 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  1
  9 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  1
 13 51  1  1
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  6
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  6
 20 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  6
 24 64  1  0
 26 65  1  1
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 32 72  1  0
 33 73  1  6
 34 74  1  0
 35 75  1  6
 36 76  1  0
M  END


  Mrv1652307012117493D          

 76 80  0  0  0  0            999 V2000
    7.6674    0.0362   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    0.6734   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686    0.0217   -0.7000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5484   -0.5498    0.4061 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2969   -1.6732    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -0.9862   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.1617   -0.4042 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2869   -0.1910   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    0.3082    0.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9664   -0.1327   -0.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0537   -1.5891   -0.1342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3205   -2.1158    0.3903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4891   -0.0628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2469   -3.8830   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -3.4230    0.0220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7758   -4.2689    0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -1.9462    0.3375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4190   -1.3175   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2461    0.1591   -0.1953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5238    0.8443    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819    0.6216    0.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    0.5320   -1.6091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2509    0.5753   -1.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0116    1.9732   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    2.0064    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    3.2743    1.0239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2173    3.6336    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    4.4159    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.6208    0.6334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1850    0.4246    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.1369    2.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.5391    2.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    0.9796   -1.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7893    2.3119   -1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.8959   -1.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9339    0.5137   -2.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    0.6021    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226   -0.9978   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378    0.1455   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -0.8545   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.2304    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -2.3244    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -1.2321    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -2.2505    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.7550    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -0.1350    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    1.4026    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -1.9350   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -2.0242    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -2.1532    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -4.2433    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -3.1239   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -4.7795   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -4.2368   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -3.6031   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -4.5359    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -1.9011    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -1.6474   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -1.7134   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202    1.6438   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    1.5173   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -0.1661   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    0.2439   -2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.7702   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    3.1836    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381    2.9487    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    4.7018    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    3.5953    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    5.3729    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    4.4359   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    4.2449    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    1.1731    2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.6730   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.6818   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.9276   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -0.4857   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35  3  1  0  0  0  0
 23 10  1  0  0  0  0
 29 10  1  0  0  0  0
 18 12  1  0  0  0  0
 29 19  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  6  0  0  0
  4 41  1  1  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  7 45  1  1  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  1  0  0  0
 13 51  1  1  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  6  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  6  0  0  0
 20 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  6  0  0  0
 24 64  1  0  0  0  0
 26 65  1  1  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  6  0  0  0
 34 74  1  0  0  0  0
 35 75  1  6  0  0  0
 36 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C(=C([H])[C@]3([H])C([H])([H])[C@@]1(C([H])=O)[C@]1([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]23C([H])([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O9/c1-12(2)17-6-15-8-25(10-28)18-7-19(29)13(3)16(18)9-26(15,27(17,25)24(32)33)11-35-23-21(31)20(30)22(34-5)14(4)36-23/h6,10,12-16,18-23,29-31H,7-9,11H2,1-5H3,(H,32,33)/t13-,14-,15+,16+,18+,19-,20-,21-,22-,23-,25+,26+,27+/m0/s1

> <INCHI_KEY>
BMFPOBMGGRCNSB-TYTZKBFRSA-N

> <FORMULA>
C27H40O9

> <MOLECULAR_WEIGHT>
508.608

> <EXACT_MASS>
508.267232868

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.81584730940001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5S,6S,8R,9R,11S)-2-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-6-hydroxy-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.7975391743333329

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.278874515395406

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.113510660109507

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0908635593503293

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
128.1111

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5S,6S,8R,9R,11S)-2-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-6-hydroxy-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    7.6674    0.0362   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    0.6734   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686    0.0217   -0.7000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5484   -0.5498    0.4061 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2969   -1.6732    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -0.9862   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.1617   -0.4042 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2869   -0.1910   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    0.3082    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -0.1327   -0.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0537   -1.5891   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -2.1158    0.3903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4891   -0.0628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2469   -3.8830   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -3.4230    0.0220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7758   -4.2689    0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -1.9462    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.3175   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2461    0.1591   -0.1953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5238    0.8443    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819    0.6216    0.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    0.5320   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    0.5753   -1.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0116    1.9732   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    2.0064    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    3.2743    1.0239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2173    3.6336    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    4.4159    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.6208    0.6334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1850    0.4246    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.1369    2.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.5391    2.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    0.9796   -1.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7893    2.3119   -1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.8959   -1.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9339    0.5137   -2.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    0.6021    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226   -0.9978   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378    0.1455   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -0.8545   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.2304    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -2.3244    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -1.2321    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -2.2505    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.7550    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -0.1350    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    1.4026    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -1.9350   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -2.0242    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -2.1532    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -4.2433    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -3.1239   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -4.7795   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -4.2368   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -3.6031   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -4.5359    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -1.9011    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -1.6474   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -1.7134   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202    1.6438   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    1.5173   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -0.1661   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    0.2439   -2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.7702   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    3.1836    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381    2.9487    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    4.7018    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    3.5953    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    5.3729    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    4.4359   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    4.2449    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    1.1731    2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.6730   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.6818   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.9276   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -0.4857   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  1
 30 31  2  0
 30 32  1  0
  7 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  3  1  0
 23 10  1  0
 29 10  1  0
 18 12  1  0
 29 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  6
  4 41  1  1
  5 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  1
  9 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  1
 13 51  1  1
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  6
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  6
 20 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  6
 24 64  1  0
 26 65  1  1
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 32 72  1  0
 33 73  1  6
 34 74  1  0
 35 75  1  6
 36 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.667   0.036  -0.406  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.468   0.673  -0.102  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.369   0.022  -0.700  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.548  -0.550   0.406  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.297  -1.673   1.086  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.339  -0.986  -0.133  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.599   0.162  -0.404  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.287  -0.191  -0.672  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.413   0.308   0.323  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.966  -0.133  -0.069  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.054  -1.589  -0.134  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.321  -2.116   0.390  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.747  -3.489  -0.063  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.247  -3.883  -1.400  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.279  -3.423   0.022  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.776  -4.269   0.979  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.604  -1.946   0.338  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.419  -1.317  -0.283  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.246   0.159  -0.195  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.524   0.844   0.078  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.282   0.622   0.978  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.736   0.532  -1.609  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.251   0.575  -1.411  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.012   1.973  -0.942  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.633   2.006   0.264  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.755   3.274   1.024  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.217   3.634   1.145  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.095   4.416   0.252  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.080   0.621   0.633  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.185   0.425   2.061  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.293   0.137   2.583  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.120   0.539   2.897  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.184   0.980  -1.516  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.789   2.312  -1.301  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.651   0.896  -1.655  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.934   0.514  -2.988  0.00  0.00           O+0
HETATM   37  H   UNK     0       8.473   0.602   0.095  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.723  -0.998  -0.067  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.838   0.146  -1.503  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.800  -0.855  -1.268  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.281   0.230   1.168  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.763  -2.324   0.331  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.111  -1.232   1.697  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.648  -2.251   1.779  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.600   0.755   0.543  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.781  -0.135   1.262  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.549   1.403   0.337  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.900  -1.935  -1.180  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.215  -2.024   0.483  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.400  -2.153   1.494  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.422  -4.243   0.672  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.215  -3.124  -2.175  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.795  -4.779  -1.750  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.186  -4.237  -1.262  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.658  -3.603  -1.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.118  -4.536   1.670  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.693  -1.901   1.421  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.552  -1.647  -0.168  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.414  -1.713  -1.349  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.820   1.644  -0.612  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.193   1.517  -1.840  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.083  -0.166  -2.371  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.640   0.244  -2.211  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.479   2.770  -1.429  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.281   3.184   2.026  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.738   2.949   1.830  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.329   4.702   1.469  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.705   3.595   0.154  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.323   5.373   0.743  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.578   4.436  -0.745  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.013   4.245   0.136  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.363   1.173   2.899  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.636   0.673  -2.455  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.144   2.682  -0.464  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.106   1.928  -1.573  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.957  -0.486  -3.055  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   35   40                                             
CONECT    4    3    5    6   41                                             
CONECT    5    4   42   43   44                                             
CONECT    6    4    7                                                       
CONECT    7    6    8   33   45                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   46   47                                             
CONECT   10    9   11   23   29                                             
CONECT   11   10   12   48   49                                             
CONECT   12   11   13   18   50                                             
CONECT   13   12   14   15   51                                             
CONECT   14   13   52   53   54                                             
CONECT   15   13   16   17   55                                             
CONECT   16   15   56                                                       
CONECT   17   15   18   57   58                                             
CONECT   18   17   19   12   59                                             
CONECT   19   18   20   22   29                                             
CONECT   20   19   21   60                                                  
CONECT   21   20                                                            
CONECT   22   19   23   61   62                                             
CONECT   23   22   24   10   63                                             
CONECT   24   23   25   64                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28   65                                             
CONECT   27   26   66   67   68                                             
CONECT   28   26   69   70   71                                             
CONECT   29   25   30   10   19                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   72                                                       
CONECT   33    7   34   35   73                                             
CONECT   34   33   74                                                       
CONECT   35   33   36    3   75                                             
CONECT   36   35   76                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
    7.6674    0.0362   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    0.6734   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686    0.0217   -0.7000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5484   -0.5498    0.4061 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2969   -1.6732    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -0.9862   -0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.1617   -0.4042 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2869   -0.1910   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    0.3082    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -0.1327   -0.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0537   -1.5891   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -2.1158    0.3903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4891   -0.0628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2469   -3.8830   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -3.4230    0.0220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7758   -4.2689    0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -1.9462    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.3175   -0.2827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2461    0.1591   -0.1953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5238    0.8443    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819    0.6216    0.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    0.5320   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    0.5753   -1.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0116    1.9732   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    2.0064    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    3.2743    1.0239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2173    3.6336    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    4.4159    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.6208    0.6334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1850    0.4246    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.1369    2.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.5391    2.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    0.9796   -1.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7893    2.3119   -1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.8959   -1.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9339    0.5137   -2.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    0.6021    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226   -0.9978   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378    0.1455   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -0.8545   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.2304    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -2.3244    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -1.2321    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -2.2505    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.7550    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -0.1350    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    1.4026    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -1.9350   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -2.0242    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -2.1532    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -4.2433    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -3.1239   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -4.7795   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -4.2368   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -3.6031   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -4.5359    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -1.9011    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -1.6474   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -1.7134   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202    1.6438   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    1.5173   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -0.1661   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    0.2439   -2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.7702   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    3.1836    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381    2.9487    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    4.7018    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    3.5953    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    5.3729    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    4.4359   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    4.2449    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    1.1731    2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    0.6730   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.6818   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.9276   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -0.4857   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  1
 30 31  2  0
 30 32  1  0
  7 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  3  1  0
 23 10  1  0
 29 10  1  0
 18 12  1  0
 29 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  6
  4 41  1  1
  5 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  1
  9 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  1
 13 51  1  1
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  6
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  6
 20 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  6
 24 64  1  0
 26 65  1  1
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 32 72  1  0
 33 73  1  6
 34 74  1  0
 35 75  1  6
 36 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4S,5S,6S,8R)-2-{[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy]methyl}-9-formyl-6-hydroxy-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0,.0,]tridec-12-ene-1-carboxylate	Generator
6-Hydroxy-sordarin	MeSH

Chemical Formula

C₂₇H₄₀O₉

Average Mass

508.6080 Da

Monoisotopic Mass

508.26723 Da

IUPAC Name

(1S,2R,4S,5S,6S,8R,9R,11S)-2-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-6-hydroxy-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

Traditional Name

(1S,2R,4S,5S,6S,8R,9R,11S)-2-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-6-hydroxy-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1C(C)OC(OCC23C[C@@H]4[C@H](C)[C@@H](O)C[C@H]4C4(CC2C=C(C(C)C)C34C(O)=O)C=O)C(O)C1O

InChI Identifier

InChI=1S/C27H40O9/c1-12(2)17-6-15-8-25(10-28)18-7-19(29)13(3)16(18)9-26(15,27(17,25)24(32)33)11-35-23-21(31)20(30)22(34-5)14(4)36-23/h6,10,12-16,18-23,29-31H,7-9,11H2,1-5H3,(H,32,33)/t13-,14?,15?,16+,18+,19-,20?,21?,22?,23?,25?,26?,27?/m0/s1

InChI Key

BMFPOBMGGRCNSB-TYTZKBFRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mortierella ramanniana IMI 035044	Fungi	KNApSAcK
Streptomyces	NPAtlas	11827037

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Aldehyde
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.07	ALOGPS
logP	0.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.11 m³·mol⁻¹	ChemAxon
Polarizability	53.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007009

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585072

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hall RM, Dawson MJ, Jones CA, Roberts AD, Sidebottom PJ, Stead P, Taylor NL: The production of novel sordarin analogues by biotransformation. J Antibiot (Tokyo). 2001 Nov;54(11):948-57. doi: 10.7164/antibiotics.54.948. [PubMed:11827037 ]

Showing NP-Card for 6-Hydroxysordarin (NP0004009)

MOL for NP0004009 (6-Hydroxysordarin)

3D MOL for NP0004009 (6-Hydroxysordarin)

3D SDF for NP0004009 (6-Hydroxysordarin)

3D-SDF for NP0004009 (6-Hydroxysordarin)

PDB for NP0004009 (6-Hydroxysordarin)

3D PDB for NP0004009 (6-Hydroxysordarin)

SMILES for NP0004009 (6-Hydroxysordarin)

INCHI for NP0004009 (6-Hydroxysordarin)

Structure for NP0004009 (6-Hydroxysordarin)

3D Structure for NP0004009 (6-Hydroxysordarin)