Structure Database (LMSD)

H H HO H H H O OH HO O O O
Systematic Name
Gorgost-5-ene-3β,7α,11α,12β,15α-pentol 12,15-diacetate
Synonyms
  • Gorgost-5-ene-12beta,15alpha-diacetoxy-3beta,7alpha,11alpha-triol
LM ID
LMST01060022
Formula
C34H54O7
Exact Mass
Calculate m/z
574.386955
Sum Composition
ST 34:4;O7
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Gorgosterols and derivatives [ST0106]

String Representations

InChiKey (Click to copy)
PBGIWVYQPIDSJK-UXJNTDHUSA-N
InChi (Click to copy)
InChI=1S/C34H54O7/c1-16(2)18(4)33(8)15-24(33)17(3)23-14-26(40-19(5)35)28-27-25(38)13-21-12-22(37)10-11-32(21,7)29(27)30(39)31(34(23,28)9)41-20(6)36/h13,16-18,22-31,37-39H,10-12,14-15H2,1-9H3/t17-,18+,22-,23+,24+,25+,26-,27-,28-,29+,30-,31+,32-,33+,34+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@H](O)[C@@H](OC(C)=O)[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)C[C@H](OC(=O)C)[C@@]4([H])[C@]3([H])[C@H](O)C=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Isis hippuris (#1074818)
Anthozoa (#6101)
The structure and absolute configuration of the marine sterol gorgosterol.,
J Am Chem Soc, 1970
Pubmed ID: 5432671

Other Databases

PubChem CID
11103800

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 588.57
Topological Polar Surface Area 113.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.34
Molar Refractivity 157.79

Admin

Created at
1st Feb 2021
Updated at
1st Feb 2021