NP-MRD: Showing NP-Card for 12,13-Deoxyroridin E (NP0003642)

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Record Information

Version

1.0

Created at

2020-12-09 00:50:04 UTC

Updated at

2021-07-15 16:46:58 UTC

NP-MRD ID

NP0003642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,13-Deoxyroridin E

Provided By

NPAtlas

Description

(1R,3R,8R,12Z,17R,18Z,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethyl-26-methylidene-2,10,16,23-tetraoxatetracyclo[22.2.1.0³,⁸.0⁸,²⁵]Heptacosa-4,12,18,20-tetraene-11,22-dione belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 12,13-Deoxyroridin E is found in Myrothecium and Myrothecium roridum. It was first documented in 2001 (PMID: 11277768). Based on a literature review very few articles have been published on (1R,3R,8R,12Z,17R,18Z,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethyl-26-methylidene-2,10,16,23-tetraoxatetracyclo[22.2.1.0³,⁸.0⁸,²⁵]Heptacosa-4,12,18,20-tetraene-11,22-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117493D          

 74 77  0  0  0  0            999 V2000
   -3.5209   -1.7737    2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.9534    1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    0.1345    2.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5378   -0.2245    2.2592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4392   -0.7543    0.8169 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0478   -2.0129    0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -2.8124    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -3.1302   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -3.4750    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -2.8706    2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.4930    2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.4885    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -0.6879    0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9720   -1.5385    0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6680   -1.5937   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -1.0034    1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.5777   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.8919   -1.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2086    1.3000   -1.2214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9543    2.4580   -2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    2.6388   -3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    3.3172   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    3.2192   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    4.2924    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    2.1242   -0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.1985   -1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3774    0.4556   -0.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4597    0.1049   -1.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4706    1.2684   -1.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2149    1.1487   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6869    0.9918   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203    1.1985    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.3606    0.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2568    1.3939    1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -0.8199    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1385   -2.0406   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -2.5428    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.7305    3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    0.0569    3.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -1.0564    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.6059    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    0.0436    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -4.5623    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -3.5288    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -1.1844    3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    0.5371    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.0824   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -2.5746    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -2.0443   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.5978   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -2.2938   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247   -0.4743    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -0.0087   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    1.6948   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    1.6206   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.3960   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    3.1002   -4.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    1.6485   -3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    3.3090   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    4.1538   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.5134   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    1.7983   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -0.0659   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.7584   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    2.2337   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    1.0110   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316    1.4855    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0132   -0.0660   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1407    1.5672   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    1.1210    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    2.4122    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -2.8573   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -1.8558   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -2.4266   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35  2  1  0  0  0  0
 34  3  1  0  0  0  0
 35  5  1  0  0  0  0
 33 27  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  1  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  6  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  6  0  0  0
 14 48  1  1  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  6  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
M  END

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.5209   -1.7737    2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.9534    1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    0.1345    2.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5378   -0.2245    2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -0.7543    0.8169 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0478   -2.0129    0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -2.8124    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -3.1302   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -3.4750    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -2.8706    2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.4930    2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.4885    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -0.6879    0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9720   -1.5385    0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6680   -1.5937   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -1.0034    1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.5777   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.8919   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    1.3000   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    2.4580   -2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    2.6388   -3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    3.3172   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    3.2192   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    4.2924    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    2.1242   -0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.1985   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774    0.4556   -0.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4597    0.1049   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    1.2684   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    1.1487   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6869    0.9918   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203    1.1985    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.3606    0.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2568    1.3939    1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -0.8199    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1385   -2.0406   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -2.5428    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.7305    3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    0.0569    3.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -1.0564    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.6059    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    0.0436    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -4.5623    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -3.5288    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -1.1844    3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    0.5371    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.0824   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -2.5746    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -2.0443   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.5978   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -2.2938   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247   -0.4743    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -0.0087   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    1.6948   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    1.6206   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.3960   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    3.1002   -4.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    1.6485   -3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    3.3090   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    4.1538   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.5134   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    1.7983   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -0.0659   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.7584   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    2.2337   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    1.0110   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316    1.4855    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0132   -0.0660   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1407    1.5672   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    1.1210    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    2.4122    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -2.8573   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -1.8558   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -2.4266   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 27 35  1  0
 35 36  1  6
 35  2  1  0
 34  3  1  0
 35  5  1  0
 33 27  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  1
  4 40  1  0
  4 41  1  0
  5 42  1  6
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  6
 14 48  1  1
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 26 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  6
 36 72  1  0
 36 73  1  0
 36 74  1  0
M  END


  Mrv1652306242117493D          

 74 77  0  0  0  0            999 V2000
   -3.5209   -1.7737    2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.9534    1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    0.1345    2.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5378   -0.2245    2.2592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4392   -0.7543    0.8169 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0478   -2.0129    0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -2.8124    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -3.1302   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -3.4750    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -2.8706    2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.4930    2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.4885    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -0.6879    0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9720   -1.5385    0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6680   -1.5937   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -1.0034    1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.5777   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.8919   -1.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2086    1.3000   -1.2214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9543    2.4580   -2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    2.6388   -3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    3.3172   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    3.2192   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    4.2924    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    2.1242   -0.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    1.1985   -1.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3774    0.4556   -0.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4597    0.1049   -1.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4706    1.2684   -1.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2149    1.1487   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6869    0.9918   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203    1.1985    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.3606    0.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2568    1.3939    1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -0.8199    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1385   -2.0406   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -2.5428    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.7305    3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    0.0569    3.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -1.0564    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.6059    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    0.0436    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -4.5623    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -3.5288    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -1.1844    3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    0.5371    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.0824   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -2.5746    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -2.0443   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.5978   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -2.2938   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247   -0.4743    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -0.0087   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    1.6948   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    1.6206   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.3960   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    3.1002   -4.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    1.6485   -3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    3.3090   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    4.1538   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.5134   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    1.7983   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -0.0659   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.7584   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    2.2337   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    1.0110   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316    1.4855    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0132   -0.0660   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1407    1.5672   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    1.1210    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    2.4122    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -2.8573   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -1.8558   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -2.4266   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35  2  1  0  0  0  0
 34  3  1  0  0  0  0
 35  5  1  0  0  0  0
 33 27  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  1  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  6  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
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 13 47  1  6  0  0  0
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 21 57  1  0  0  0  0
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 22 60  1  0  0  0  0
 26 61  1  0  0  0  0
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 29 65  1  0  0  0  0
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 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  6  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])C([H])([H])\C(=C([H])/C(=O)OC([H])([H])[C@]23C([H])([H])C([H])([H])C(=C([H])[C@@]2([H])O[C@@]2([H])C(=C([H])[H])[C@]3(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C1/[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O7/c1-18-10-12-29-17-34-27(32)15-19(2)11-13-33-22(21(4)30)8-6-7-9-26(31)36-24-16-23(35-25(29)14-18)20(3)28(24,29)5/h6-9,14-15,21-25,30H,3,10-13,16-17H2,1-2,4-5H3/b8-6-,9-7-,19-15-/t21-,22-,23-,24-,25-,28-,29-/m1/s1

> <INCHI_KEY>
QRZOAFBSHUOELI-UBDKEQMQSA-N

> <FORMULA>
C29H38O7

> <MOLECULAR_WEIGHT>
498.616

> <EXACT_MASS>
498.261753564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.28006684681924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,8R,12Z,17R,18Z,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethyl-26-methylidene-2,10,16,23-tetraoxatetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosa-4,12,18,20-tetraene-11,22-dione

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.884363066333332

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.598549883377302

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.451431790848833

> <JCHEM_PKA_STRONGEST_BASIC>
-3.038607496097322

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
138.714

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,8R,12Z,17R,18Z,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethyl-26-methylidene-2,10,16,23-tetraoxatetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosa-4,12,18,20-tetraene-11,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
   -3.5209   -1.7737    2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.9534    1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    0.1345    2.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5378   -0.2245    2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -0.7543    0.8169 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0478   -2.0129    0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -2.8124    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -3.1302   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -3.4750    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -2.8706    2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.4930    2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.4885    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -0.6879    0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9720   -1.5385    0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6680   -1.5937   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -1.0034    1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.5777   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2086    1.3000   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    2.4580   -2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9824    3.3172   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    3.2192   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    4.2924    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4203    1.1985    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.3606    0.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2568    1.3939    1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -0.8199    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1385   -2.0406   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -2.5428    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3232   -1.0564    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.6059    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2877   -3.5288    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -1.1844    3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    0.5371    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.0824   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -2.5746    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -2.0443   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.5978   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -2.2938   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247   -0.4743    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -0.0087   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    1.6948   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    1.6206   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.3960   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    3.1002   -4.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    1.6485   -3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    3.3090   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    4.1538   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.5134   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    1.7983   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -0.0659   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.7584   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    2.2337   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    1.0110   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316    1.4855    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0132   -0.0660   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1407    1.5672   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    1.1210    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    2.4122    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -2.8573   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -1.8558   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -2.4266   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 27 35  1  0
 35 36  1  6
 35  2  1  0
 34  3  1  0
 35  5  1  0
 33 27  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  1
  4 40  1  0
  4 41  1  0
  5 42  1  6
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  6
 14 48  1  1
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 26 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  6
 36 72  1  0
 36 73  1  0
 36 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.521  -1.774   2.062  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.604  -0.953   1.635  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.009   0.135   2.462  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.538  -0.225   2.259  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.439  -0.754   0.817  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.048  -2.013   0.735  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.982  -2.812   0.242  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.196  -3.130  -0.995  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.948  -3.475   1.133  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.630  -2.871   2.086  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.565  -1.493   2.420  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.037  -0.489   1.702  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.727  -0.688   0.400  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.972  -1.539   0.563  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.668  -1.594  -0.781  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.834  -1.003   1.516  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.187   0.578  -0.014  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.685   0.892  -1.266  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.209   1.300  -1.221  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.954   2.458  -2.101  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.830   2.639  -3.305  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.982   3.317  -1.842  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.082   3.219  -0.697  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.037   4.292   0.012  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.628   2.124  -0.317  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.320   1.198  -1.082  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.377   0.456  -0.297  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.460   0.105  -1.328  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.471   1.268  -1.406  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.215   1.149  -0.096  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.687   0.992  -0.022  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.420   1.198   0.967  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.961   1.361   0.732  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.257   1.394   1.934  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.910  -0.820   0.340  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.139  -2.041  -0.486  0.00  0.00           C+0
HETATM   37  H   UNK     0      -3.918  -2.543   1.423  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.928  -1.730   3.065  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.281   0.057   3.524  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.323  -1.056   2.978  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.137   0.606   2.455  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.070   0.044   0.280  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.152  -4.562   1.025  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.288  -3.529   2.702  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.102  -1.184   3.389  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.901   0.537   2.098  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.130  -1.082  -0.403  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.675  -2.575   0.799  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.995  -2.044  -1.524  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.988  -0.598  -1.136  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.541  -2.294  -0.686  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.325  -0.474   2.188  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.807  -0.009  -1.909  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.322   1.695  -1.669  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.013   1.621  -0.179  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.630   0.396  -1.498  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.225   3.100  -4.088  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.194   1.649  -3.649  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.685   3.309  -3.075  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.874   4.154  -2.559  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.711   0.513  -1.700  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.883   1.798  -1.865  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.975  -0.066  -2.304  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.059  -0.758  -1.057  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.966   2.234  -1.506  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.160   1.011  -2.223  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.032   1.486   0.923  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.013  -0.066  -0.025  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.141   1.567  -0.866  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.846   1.121   1.971  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.857   2.412   0.320  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.502  -2.857  -0.030  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.833  -1.856  -1.540  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.169  -2.427  -0.412  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    1    3   35                                                  
CONECT    3    2    4   34   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6   35   42                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   43                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12   45                                                  
CONECT   12   11   13   46                                                  
CONECT   13   12   14   17   47                                             
CONECT   14   13   15   16   48                                             
CONECT   15   14   49   50   51                                             
CONECT   16   14   52                                                       
CONECT   17   13   18                                                       
CONECT   18   17   19   53   54                                             
CONECT   19   18   20   55   56                                             
CONECT   20   19   21   22                                                  
CONECT   21   20   57   58   59                                             
CONECT   22   20   23   60                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   61   62                                             
CONECT   27   26   28   35   33                                             
CONECT   28   27   29   63   64                                             
CONECT   29   28   30   65   66                                             
CONECT   30   29   31   32                                                  
CONECT   31   30   67   68   69                                             
CONECT   32   30   33   70                                                  
CONECT   33   32   34   27   71                                             
CONECT   34   33    3                                                       
CONECT   35   27   36    2    5                                             
CONECT   36   35   72   73   74                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

RDKit          3D

74 77  0  0  0  0  0  0  0  0999 V2000
   -3.5209   -1.7737    2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.9534    1.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    0.1345    2.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5378   -0.2245    2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -0.7543    0.8169 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0478   -2.0129    0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -2.8124    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -3.1302   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475   -3.4750    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -2.8706    2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.4930    2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.4885    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -0.6879    0.4003 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9720   -1.5385    0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6680   -1.5937   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -1.0034    1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.5777   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.8919   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    1.3000   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    2.4580   -2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    2.6388   -3.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    3.3172   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    3.2192   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3204    1.1985   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774    0.4556   -0.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4597    0.1049   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    1.2684   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    1.1487   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6869    0.9918   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203    1.1985    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.3606    0.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2568    1.3939    1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -0.8199    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1385   -2.0406   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -2.5428    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.7305    3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    0.0569    3.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -1.0564    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.6059    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    0.0436    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -4.5623    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -3.5288    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -1.1844    3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    0.5371    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.0824   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -2.5746    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -2.0443   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.5978   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -2.2938   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247   -0.4743    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -0.0087   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    1.6948   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    1.6206   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.3960   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    3.1002   -4.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    1.6485   -3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    3.3090   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    4.1538   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.5134   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    1.7983   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -0.0659   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.7584   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    2.2337   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    1.0110   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316    1.4855    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0132   -0.0660   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1407    1.5672   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455    1.1210    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    2.4122    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -2.8573   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -1.8558   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -2.4266   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 27 35  1  0
 35 36  1  6
 35  2  1  0
 34  3  1  0
 35  5  1  0
 33 27  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  1
  4 40  1  0
  4 41  1  0
  5 42  1  6
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  6
 14 48  1  1
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 26 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  6
 36 72  1  0
 36 73  1  0
 36 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₇

Average Mass

498.6160 Da

Monoisotopic Mass

498.26175 Da

IUPAC Name

(1R,3R,8R,12Z,17R,18Z,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethyl-26-methylidene-2,10,16,23-tetraoxatetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosa-4,12,18,20-tetraene-11,22-dione

Traditional Name

(1R,3R,8R,12Z,17R,18Z,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethyl-26-methylidene-2,10,16,23-tetraoxatetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosa-4,12,18,20-tetraene-11,22-dione

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@@H]1OCC\C(C)=C/C(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)\C=C/C=C\1)[C@@]3(C)C2=C

InChI Identifier

InChI=1S/C29H38O7/c1-18-10-12-29-17-34-27(32)15-19(2)11-13-33-22(21(4)30)8-6-7-9-26(31)36-24-16-23(35-25(29)14-18)20(3)28(24,29)5/h6-9,14-15,21-25,30H,3,10-13,16-17H2,1-2,4-5H3/b8-6-,9-7-,19-15-/t21-,22-,23-,24-,25-,28-,29-/m1/s1

InChI Key

QRZOAFBSHUOELI-UBDKEQMQSA-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
Myrothecium	NPAtlas	11277768
Myrothecium roridum	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	3.89	ALOGPS
logP	3.88	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	138.71 m³·mol⁻¹	ChemAxon
Polarizability	53.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010335

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58134244

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Namikoshi M, Akano K, Meguro S, Kasuga I, Mine Y, Takahashi T, Kobayashi H: A new macrocyclic trichothecene, 12,13-deoxyroridin E, produced by the marine-derived fungus Myrothecium roridum collected in Palau. J Nat Prod. 2001 Mar;64(3):396-8. doi: 10.1021/np000443g. [PubMed:11277768 ]

Showing NP-Card for 12,13-Deoxyroridin E (NP0003642)

MOL for NP0003642 (12,13-Deoxyroridin E)

3D MOL for NP0003642 (12,13-Deoxyroridin E)

3D SDF for NP0003642 (12,13-Deoxyroridin E)

3D-SDF for NP0003642 (12,13-Deoxyroridin E)

PDB for NP0003642 (12,13-Deoxyroridin E)

3D PDB for NP0003642 (12,13-Deoxyroridin E)

SMILES for NP0003642 (12,13-Deoxyroridin E)

INCHI for NP0003642 (12,13-Deoxyroridin E)

Structure for NP0003642 (12,13-Deoxyroridin E)

3D Structure for NP0003642 (12,13-Deoxyroridin E)