Structure Database (LMSD)

Systematic Name
5β,6β-epoxygorgostane-3β,7α,11α,12β-tetrol 12-acetate
Synonyms
  • 5beta,6beta-epoxygorgostane-12beta-acetoxy-3beta,7alpha,11alpha-triol
LM ID
LMST01060026
Formula
C32H52O6
Exact Mass
Calculate m/z
532.376391
Sum Composition
ST 32:3;O6
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)
DDLFXAOVNKGXCB-MYJWWNAKSA-N
InChi (Click to copy)
InChI=1S/C32H52O6/c1-15(2)17(4)29(6)14-22(29)16(3)20-9-10-21-23-24(26(36)27(31(20,21)8)37-18(5)33)30(7)12-11-19(34)13-32(30)28(38-32)25(23)35/h15-17,19-28,34-36H,9-14H2,1-8H3/t16-,17+,19-,20+,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@H]3O[C@]32C[C@@H](O)C1

Other Databases

PubChem CID
10940424

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 6
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 538.10
Topological Polar Surface Area 99.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 6.29
Molar Refractivity 146.89

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