Structure Database (LMSD)

Systematic Name
Gorgost-5-ene-3β,7α,11α,12β-tetrol 12-acetate
Synonyms
  • Gorgost-5-ene-12beta-acetoxy-3beta,7alpha,11alpha-triol
LM ID
LMST01060021
Formula
C32H52O5
Exact Mass
Calculate m/z
516.381476
Sum Composition
ST 32:3;O5
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

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

String Representations

InChiKey (Click to copy)
NBOFOGKKHYNNJE-XFYLPZKTSA-N
InChi (Click to copy)
InChI=1S/C32H52O5/c1-16(2)18(4)31(7)15-24(31)17(3)22-9-10-23-26-25(35)14-20-13-21(34)11-12-30(20,6)27(26)28(36)29(32(22,23)8)37-19(5)33/h14,16-18,21-29,34-36H,9-13,15H2,1-8H3/t17-,18+,21-,22+,23-,24+,25+,26+,27+,28-,29+,30-,31+,32+/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)CC[C@@]4([H])[C@]3([H])[C@H](O)C=C2C[C@@H](O)C1

Other Databases

PubChem CID
12083276

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 539.03
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.51
Molar Refractivity 146.34

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