LIPID MAPS

Structure Database (LMSD)

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Systematic Name

24-Nor-5β-cholane-3α,7α,12α,23-tetrol

Synonyms

LM ID

LMST04060003

Formula

C₂₃H₄₀O₄

Exact Mass

Calculate m/z

380.29266

Sum Composition

ST 23:0;O4

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

SLNNQUHVOGVMBG-ZTSBSJDLSA-N

InChi (Click to copy)

InChI=1S/C23H40O4/c1-13(7-9-24)16-4-5-17-21-18(12-20(27)23(16,17)3)22(2)8-6-15(25)10-14(22)11-19(21)26/h13-21,24-27H,4-12H2,1-3H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID

168526

LIPIDBANK ID

BBA0494

PubChem CID

5284299

Calculated Physicochemical Properties

Heavy Atoms 27

Rings 4

Aromatic Rings 0

Rotatable Bonds 3

Van der Waals Molecular Volume 392.18

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 4.11

Molar Refractivity 106.90

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