Np mrd loader

Showing NP-Card for Roselipin 1A (NP0003079)

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Record Information
Version1.0
Created at2020-12-09 00:10:38 UTC
Updated at2021-07-15 16:45:27 UTC
NP-MRD IDNP0003079
Secondary Accession NumbersNone
Natural Product Identification
Common NameRoselipin 1A
Provided ByNPAtlasNPAtlas Logo
Description(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl (2E,6E,10E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Roselipin 1A is found in Clonostachys rosea and Gliocladium. It was first documented in 1999 (PMID: 10580381). Based on a literature review very few articles have been published on (2S,3R,4S)-2,3,4,5-tetrahydroxypentyl (2E,6E,10E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003079 (Roselipin 1A)


  Mrv1652307012117063D          

126126  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0003079 (Roselipin 1A)

     RDKit          3D

126126  0  0  0  0  0  0  0  0999 V2000
   -4.4258   -4.3184    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -3.2654    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437   -2.8622    1.7687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7570   -4.1876    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003079 (Roselipin 1A)


  Mrv1652307012117063D          

126126  0  0  0  0            999 V2000
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    5.0601   -2.4485   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -0.4942   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908   -0.3235    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -0.9823    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869    0.5174    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750    0.6648    1.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319    1.1206   -0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3897    1.9133   -0.5923 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7042    1.2936   -0.7857 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8231    0.3847   -1.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4626    0.8360    0.3992 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8607    1.0172    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3398   -0.6860    0.5417 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6614   -1.2389   -0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361   -1.1521    1.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2086   -0.6542    2.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811   -4.6997    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0627   -5.2262    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -3.9508   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -3.8489    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -2.5125    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030   -2.2558    2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6425   -3.9098    2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977   -4.7549    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9545   -4.7475    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9898   -2.1724    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1811   -3.1114   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157   -0.2439    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650   -1.7538   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8140   -1.2699   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1183   -0.0076   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -1.5811   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6669   -2.0463   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -0.5202   -2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6151    1.2251   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3920    0.7180   -3.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899   -0.4822   -3.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685    1.7946   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920    3.2216   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    5.5187    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    3.8431    3.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443    2.9042    2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6811    5.6148    3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1933    4.7267    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2367    6.9951    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5430    5.4827   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7590    5.0861   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0901    3.1950   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081    2.1066    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702   -0.1405    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    2.6106   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    1.3938    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    1.9321    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -1.3210   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    0.6125   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    0.7901   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    1.8361   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -1.9772   -2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    0.0764   -3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -2.6665   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -2.6537   -3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -3.7952   -3.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265   -3.9243   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -0.8187   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -1.7258    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -1.7493    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -3.1047    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.0259   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    1.2745   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945   -1.7847    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336   -2.0889   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -3.2708   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -2.8699   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473   -0.0090   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -2.0604    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683   -0.9159    2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348   -0.4902    2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4668    2.7194    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1249    2.5902   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3382    2.2264   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    0.5474   -2.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2325    1.3524    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9142    0.7933   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676   -0.9625    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238   -1.8247   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3815   -0.7305    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659   -2.2521    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0650   -0.4409    3.2469 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
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 54126  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])OC(=O)C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H72O14/c1-11-20(2)12-21(3)13-26(8)38(54-40-37(50)36(49)35(48)31(18-42)53-40)27(9)15-24(6)32(45)22(4)14-23(5)33(46)25(7)16-28(10)39(51)52-19-30(44)34(47)29(43)17-41/h14-16,20-22,25-27,29-38,40-50H,11-13,17-19H2,1-10H3/b23-14+,24-15+,28-16+/t20-,21-,22-,25-,26+,27+,29-,30-,31+,32-,33+,34+,35+,36-,37-,38+,40-/m0/s1

> <INCHI_KEY>
PQKVMUDGLBZIJJ-GEXIMXJRSA-N

> <FORMULA>
C40H72O14

> <MOLECULAR_WEIGHT>
777.002

> <EXACT_MASS>
776.492206998

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
86.42690559510083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl (2E,4S,5S,6E,8S,9S,10E,12R,13R,14R,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.4039843893333326

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.722655575292112

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.101773072419745

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742037159556647

> <JCHEM_POLAR_SURFACE_AREA>
247.05999999999995

> <JCHEM_REFRACTIVITY>
204.78150000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl (2E,4S,5S,6E,8S,9S,10E,12R,13R,14R,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003079 (Roselipin 1A)

     RDKit          3D

126126  0  0  0  0  0  0  0  0999 V2000
   -4.4258   -4.3184    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531   -3.2654    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437   -2.8622    1.7687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7570   -4.1876    2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255   -2.3392    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6724   -1.0836   -0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9522   -0.9795   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -1.1809   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -0.0592   -1.7047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9809    0.3857   -2.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3062    1.0499   -1.0102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0095    1.7288   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401    3.0765   -0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5225    3.9575    0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092    4.6033    1.4852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0516    3.8733    2.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    4.6525    3.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4751    5.1626    1.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5485    6.5551    1.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9885    4.8517   -0.1478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3749    4.9931   -0.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6901    3.3820   -0.4075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4996    2.6159    0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003079 (Roselipin 1A)

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      -4.426  -4.318   0.486  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.653  -3.265   1.538  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.044  -2.862   1.769  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.757  -4.188   2.251  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.926  -2.339   0.741  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.672  -1.084  -0.031  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.952  -0.980  -0.917  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.473  -1.181  -0.864  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.011  -0.059  -1.705  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.981   0.386  -2.756  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.306   1.050  -1.010  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.010   1.729  -0.039  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.240   3.076  -0.308  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.523   3.958   0.467  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.109   4.603   1.485  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.052   3.873   2.835  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.700   4.652   3.812  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.475   5.163   1.226  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.548   6.555   1.387  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.989   4.852  -0.148  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.375   4.993  -0.178  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.690   3.382  -0.408  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.500   2.616   0.452  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.966   0.511  -0.403  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.286   1.642   0.290  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.245  -0.366  -1.272  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.013  -0.266  -1.682  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.117   0.800  -1.317  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.483  -1.350  -2.608  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.018  -0.641  -3.737  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.611  -2.175  -2.006  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.972  -3.237  -3.088  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.843  -1.361  -1.851  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.465  -1.277  -0.675  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.893  -2.018   0.468  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.689  -0.437  -0.569  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.496   0.627   0.300  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.838  -1.323  -0.112  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.060  -2.449  -1.126  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.051  -0.494  -0.132  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.791  -0.324   0.948  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.394  -0.982   2.215  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.987   0.517   0.874  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.675   0.665   1.900  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.332   1.121  -0.289  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.390   1.913  -0.592  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.704   1.294  -0.786  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.823   0.385  -1.856  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.463   0.836   0.399  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.861   1.017   0.015  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.340  -0.686   0.542  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.661  -1.239  -0.702  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.436  -1.152   1.509  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.209  -0.654   2.782  0.00  0.00           O+0
HETATM   55  H   UNK     0      -3.381  -4.700   0.633  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.063  -5.226   0.660  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.474  -3.951  -0.552  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.298  -3.849   2.511  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.862  -2.513   1.492  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.103  -2.256   2.735  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.643  -3.910   2.825  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.998  -4.755   2.820  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.955  -4.747   1.318  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.990  -2.172   1.178  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.181  -3.111  -0.059  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.716  -0.244   0.673  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.965  -1.754  -1.692  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.814  -1.270  -0.230  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.118  -0.008  -1.323  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.644  -1.581  -0.247  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.667  -2.046  -1.592  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.184  -0.520  -2.353  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.615   1.225  -2.538  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.392   0.718  -3.687  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.590  -0.482  -3.067  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.069   1.795  -1.808  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.792   3.222  -1.344  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.460   5.519   1.686  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.977   3.843   3.111  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.544   2.904   2.826  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.681   5.615   3.502  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.193   4.727   1.963  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.237   6.995   0.550  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.543   5.483  -0.937  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.759   5.086  -1.071  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.090   3.195  -1.428  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.908   2.107   1.038  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.370  -0.141   0.441  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.301   2.611  -0.244  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.342   1.394   0.806  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.927   1.932   1.228  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.743  -1.321  -1.653  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.404   0.613  -0.375  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.731   0.790  -2.097  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.497   1.836  -1.319  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.310  -1.977  -2.990  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.692   0.076  -3.904  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.322  -2.667  -1.070  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.276  -2.654  -3.970  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.051  -3.795  -3.296  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.726  -3.924  -2.703  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.288  -0.819  -2.697  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.443  -1.726   1.399  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.831  -1.749   0.671  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.965  -3.105   0.368  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.947  -0.026  -1.558  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.893   1.274  -0.173  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.595  -1.785   0.844  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.034  -2.089  -2.154  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.316  -3.271  -0.929  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.072  -2.870  -0.902  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.347  -0.009  -1.063  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.172  -2.060   2.098  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.268  -0.916   2.912  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.535  -0.490   2.712  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.467   2.719   0.233  0.00  0.00           H+0
HETATM  117  H   UNK     0       9.125   2.590  -1.493  0.00  0.00           H+0
HETATM  118  H   UNK     0      11.338   2.226  -1.226  0.00  0.00           H+0
HETATM  119  H   UNK     0      10.149   0.547  -2.558  0.00  0.00           H+0
HETATM  120  H   UNK     0      11.232   1.352   1.297  0.00  0.00           H+0
HETATM  121  H   UNK     0      12.914   0.793  -0.939  0.00  0.00           H+0
HETATM  122  H   UNK     0      10.368  -0.963   0.873  0.00  0.00           H+0
HETATM  123  H   UNK     0      10.924  -1.825  -1.040  0.00  0.00           H+0
HETATM  124  H   UNK     0      13.382  -0.731   1.099  0.00  0.00           H+0
HETATM  125  H   UNK     0      12.466  -2.252   1.474  0.00  0.00           H+0
HETATM  126  H   UNK     0      13.065  -0.441   3.247  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4    5   60                                             
CONECT    4    3   61   62   63                                             
CONECT    5    3    6   64   65                                             
CONECT    6    5    7    8   66                                             
CONECT    7    6   67   68   69                                             
CONECT    8    6    9   70   71                                             
CONECT    9    8   10   11   72                                             
CONECT   10    9   73   74   75                                             
CONECT   11    9   12   24   76                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   22   77                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   18   78                                             
CONECT   16   15   17   79   80                                             
CONECT   17   16   81                                                       
CONECT   18   15   19   20   82                                             
CONECT   19   18   83                                                       
CONECT   20   18   21   22   84                                             
CONECT   21   20   85                                                       
CONECT   22   20   23   13   86                                             
CONECT   23   22   87                                                       
CONECT   24   11   25   26   88                                             
CONECT   25   24   89   90   91                                             
CONECT   26   24   27   92                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   93   94   95                                             
CONECT   29   27   30   31   96                                             
CONECT   30   29   97                                                       
CONECT   31   29   32   33   98                                             
CONECT   32   31   99  100  101                                             
CONECT   33   31   34  102                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34  103  104  105                                             
CONECT   36   34   37   38  106                                             
CONECT   37   36  107                                                       
CONECT   38   36   39   40  108                                             
CONECT   39   38  109  110  111                                             
CONECT   40   38   41  112                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  113  114  115                                             
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47  116  117                                             
CONECT   47   46   48   49  118                                             
CONECT   48   47  119                                                       
CONECT   49   47   50   51  120                                             
CONECT   50   49  121                                                       
CONECT   51   49   52   53  122                                             
CONECT   52   51  123                                                       
CONECT   53   51   54  124  125                                             
CONECT   54   53  126                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   13                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   35                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   39                                                            
CONECT  112   40                                                            
CONECT  113   42                                                            
CONECT  114   42                                                            
CONECT  115   42                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  252    0
END
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3D PDB for NP0003079 (Roselipin 1A)

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SMILES for NP0003079 (Roselipin 1A)
[H]OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])OC(=O)C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]
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INCHI for NP0003079 (Roselipin 1A)
InChI=1S/C40H72O14/c1-11-20(2)12-21(3)13-26(8)38(54-40-37(50)36(49)35(48)31(18-42)53-40)27(9)15-24(6)32(45)22(4)14-23(5)33(46)25(7)16-28(10)39(51)52-19-30(44)34(47)29(43)17-41/h14-16,20-22,25-27,29-38,40-50H,11-13,17-19H2,1-10H3/b23-14+,24-15+,28-16+/t20-,21-,22-,25-,26+,27+,29-,30-,31+,32-,33+,34+,35+,36-,37-,38+,40-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S,3R,4S)-2,3,4,5-Tetrahydroxypentyl (2E,6E,10E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoic acidGenerator
Roselipin 1bMeSH
Chemical FormulaC40H72O14
Average Mass777.0020 Da
Monoisotopic Mass776.49221 Da
IUPAC Name(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl (2E,4S,5S,6E,8S,9S,10E,12R,13R,14R,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate
Traditional Name(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl (2E,4S,5S,6E,8S,9S,10E,12R,13R,14R,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}icosa-2,6,10-trienoate
CAS Registry NumberNot Available
SMILES
CCC(C)CC(C)CC(C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)\C=C(/C)C(O)C(C)\C=C(/C)C(O)C(C)\C=C(/C)C(=O)OC[C@H](O)[C@H](O)[C@@H](O)CO
InChI Identifier
InChI=1S/C40H72O14/c1-11-20(2)12-21(3)13-26(8)38(54-40-37(50)36(49)35(48)31(18-42)53-40)27(9)15-24(6)32(45)22(4)14-23(5)33(46)25(7)16-28(10)39(51)52-19-30(44)34(47)29(43)17-41/h14-16,20-22,25-27,29-38,40-50H,11-13,17-19H2,1-10H3/b23-14+,24-15+,28-16+/t20?,21?,22?,25?,26?,27?,29-,30-,31+,32?,33?,34+,35+,36-,37-,38?,40-/m0/s1
InChI KeyPQKVMUDGLBZIJJ-GEXIMXJRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Clonostachys roseaLOTUS Database
GliocladiumNPAtlas
Species Where Detected
Species NameSourceReference
Gliocladium roseum KF-1040KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesterterpenoids  
Direct ParentSesterterpenoids  
Alternative Parents
Substituents
  • Sesterterpenoid
    • 

  • Hydroxyeicosapolyenoic acid
    • 

  • Eicosanoid
    • 

  • Terpene glycoside
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Long chain fatty alcohol
    • 

  • Alkyl glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Fatty alcohol
    • 

  • Fatty acid ester
    • 

  • Sugar acid
    • 

  • Oxane
    • 

  • Fatty acyl
    • 

  • Monosaccharide
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.06ALOGPS
logP2.4ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.1ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area247.06 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity204.78 m³·mol⁻¹ChemAxon
Polarizability86.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA008564  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8254486  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Tomoda H, Ohyama Y, Abe T, Tabata N, Namikoshi M, Yamaguchi Y, Masuma R, Omura S: Roselipins, inhibitors of diacylglycerol acyltransferase, produced by Gliocladium roseum KF-1040. J Antibiot (Tokyo). 1999 Aug;52(8):689-94. doi: 10.7164/antibiotics.52.689. [PubMed:10580381  ]