LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3β,7β,12α-Trihydroxy-5α-cholan-24-oic Acid

Synonyms

LM ID

LMST04010098

Formula

C₂₄H₄₀O₅

Exact Mass

Calculate m/z

408.287575

Sum Composition

ST 24:1;O5

Status

Active

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Classification

String Representations

InChiKey (Click to copy)

BHQCQFFYRZLCQQ-UEXPSFCYSA-N

InChi (Click to copy)

InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20+,22+,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@@H](O)C[C@@]2([H])C[C@@H](O)C1

Other Databases

HMDB ID

HMDB0000427

CHEBI ID

175283

LIPIDBANK ID

BBA0098

PubChem CID

5283879

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 415.63

Topological Polar Surface Area 97.99

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 5

logP 4.31

Molar Refractivity 111.57

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