LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3α,12α-Dihydroxy-5β-chol-6-en-24-oic Acid

Synonyms

LM ID

LMST04010220

Formula

C₂₄H₃₈O₄

Exact Mass

Calculate m/z

390.27701

Sum Composition

ST 24:2;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

LNOFKAWCANXKAC-LLQZFEROSA-N

InChi (Click to copy)

InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,14-21,25-26H,4,7-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/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)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C=C[C@]2([H])C[C@H](O)C1

References

Other Databases

KEGG ID

C11637

CHEBI ID

73926

LIPIDBANK ID

BBA0220

PubChem CID

443323

Calculated Physicochemical Properties

Heavy Atoms 28

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 404.20

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 4.83

Molar Refractivity 109.58

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