Structure Database (LMSD)

Systematic Name
3α,12α-Dihydroxy-5β-chola-7,9(11)-dien-24-oic Acid
Synonyms
LM ID
LMST04010400
Formula
Exact Mass
Calculate m/z
388.26136
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
MHMJDFLOHGJHIJ-UMNDTTGPSA-N
InChi (Click to copy)
InChI=1S/C24H36O4/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/h6,13-16,18-19,21,25-26H,4-5,7-12H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,19+,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])C3=CC[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
LIPIDBANK ID
BBA0684
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 401.56
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.89
Molar Refractivity 109.62

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Created at
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Updated at
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