Structure Database (LMSD)

Systematic Name
5β,6β-epoxygorgostane-1α,3β,11α,15α-tetrol 11,15-diacetate
Synonyms
  • 5beta,6beta-epoxygorgostane-11alpha,15alpha-diacetoxy-1alpha,3beta-diol
LM ID
LMST01060031
Status
Active
Exact Mass
Calculate m/z
574.386955
Formula
C34H54O7
Abbrev
ST 34:4;O7
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
ZHIDDULYDZTYFV-MWHCYHMZSA-N
InChi (Click to copy)
InChI=1S/C34H54O7/c1-16(2)18(4)31(7)14-24(31)17(3)23-12-25(39-19(5)35)29-22-11-28-34(41-28)13-21(37)10-27(38)33(34,9)30(22)26(40-20(6)36)15-32(23,29)8/h16-18,21-30,37-38H,10-15H2,1-9H3/t17-,18+,21-,22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)[C@]2(C)[C@@]3([H])[C@H](OC(=O)C)C[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[C@H]3O[C@]32C[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
10864762

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 6
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 578.85
Topological Polar Surface Area 105.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 6.86
Molar Refractivity 156.44

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