Structure database (LMSD)

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LM IDLMST04080001
Common Name-
Systematic Name3α,7α,12α-trihydroxy-27-carboxymethyl-5β-cholestan-26-oic acid
Synonyms3α,7α,12α-trihydroxy-27a,27b-dihomo-5β-cholestane-26,27b-dioic acid
Exact Mass
508.3400 (neutral)    Calculate m/z:
FormulaC29H48O7
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC29 bile acids, alcohols, and derivatives [ST0408]
LIPIDBANK IDBBA0394
PubChem CID9547708
InChIKeyCQHKNYMWDYUNDN-WDNAKNDTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H48O7/c1-16(5-4-6-17(27(35)36)7-10-25(33)34)20-8-9-21-26-22(15-24(32
)29(20,21)3)28(2)12-11-19(30)13-18(28)14-23(26)31/h16-24,26,30-32H,4-15H2,1-3H3,
(H,33,34)(H,35,36)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@](CCCC(C(O)=O)CCC(O)=O)([H])
C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings4Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
517.07Topological Polar
Surface Area
135.29Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP5.18Molar
Refractivity
136.55