LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3β,4β-cholest-5-en-27-oic acid

Synonyms

LM ID

LMST04030266

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

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Metabolism of 4 beta -hydroxycholesterol in humans.,
J Biol Chem, 2002

Pubmed ID: 12077124

String Representations

InChiKey (Click to copy)

YKGKKDOYGJEANO-GEPWAIAQSA-N

InChi (Click to copy)

InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)19-10-11-20-18-8-9-22-24(29)23(28)13-15-27(22,4)21(18)12-14-26(19,20)3/h9,16-21,23-24,28-29H,5-8,10-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20+,21+,23+,24-,26-,27-/m1/s1

SMILES (Click to copy)

[C@]12(CC=C3[C@@H](O)[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C(=O)O)CC[C@@]21[H])[H]

Other Databases

PubChem CID

171117844

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 456.10

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 6.00

Molar Refractivity 123.43

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Created at

14th Nov 2023

Updated at