Structure Database (LMSD)

Systematic Name
3α,11α,12α-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010370
Formula
Exact Mass
Calculate m/z
408.287575
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
ASTJGIPTRWBWLM-AATNWSJTSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,20-,21+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@H](O)[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
LIPIDBANK ID
BBA0654
PubChem CID

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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Created at
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Updated at
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