LIPID MAPS

Structure Database (LMSD)

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Common Name

Ehrensteroid F

Systematic Name

Gorgostan-1β,3β,5α,6β-tetraol

Synonyms

LM ID

LMST01060033

Formula

C₃₀H₅₂O₄

Exact Mass

Calculate m/z

476.38656

Sum Composition

ST 30:1;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

DUTCLUPBHBFYLZ-SXADYKHJSA-N

InChi (Click to copy)

InChI=1S/C30H52O4/c1-16(2)18(4)28(6)15-24(28)17(3)21-8-9-22-20-13-26(33)30(34)14-19(31)12-25(32)29(30,7)23(20)10-11-27(21,22)5/h16-26,31-34H,8-15H2,1-7H3/t17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+,29-,30-/m0/s1

SMILES (Click to copy)

[C@@H]1(O)C[C@H](O)C[C@]2(O)[C@H](O)C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Sarcophyton ehrenbergi (#358800)

Anthozoa (#6101)

Polyhydroxylated steroids from the Vietnamese soft coral Sarcophyton ehrenbergi.,
Steroids, 2021

Pubmed ID: 34662651

Other Databases

PubChem CID

171120129

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 5

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 500.92

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 6.16

Molar Refractivity 136.89

Admin

Created at

25th Oct 2021

Updated at