LIPID MAPS

Structure Database (LMSD)

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Systematic Name

9α,11α-epoxycholest-7-en-3β,5α,6β-triol

Synonyms

LM ID

LMST01010318

Formula

C₂₇H₄₄O₄

Exact Mass

Calculate m/z

432.32396

Sum Composition

ST 27:2;O4

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Planaxis sulcatus (#146727)

Gastropoda (#6448)

Marine Sterols,
Nat Prod Rep, 1991

DOI: 10.1039/NP9910800465

String Representations

InChiKey (Click to copy)

HJWIFUYWCCWKOA-QGRYAOFKSA-N

InChi (Click to copy)

InChI=1S/C27H44O4/c1-16(2)7-6-8-17(3)19-9-10-20-21-13-22(29)26(30)14-18(28)11-12-25(26,5)27(21)23(31-27)15-24(19,20)4/h13,16-20,22-23,28-30H,6-12,14-15H2,1-5H3/t17-,18+,19-,20+,22-,23-,24-,25+,26+,27+/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]34O[C@@H]3C[C@]3(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]3([H])C4=C[C@@H](O)[C@@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID

11327943

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 5

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 446.38

Topological Polar Surface Area 73.22

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 6.04

Molar Refractivity 123.96

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Created at

Updated at

27th May 2021