Structure Database (LMSD)

Common Name
Dihomohyodeoxycholic acid
Systematic Name
24-dihomo-3α,6α-dihydroxy-5β-cholan-26-oic acid
Synonyms
LM ID
LMST04020036
Formula
Exact Mass
Calculate m/z
420.32396
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
VIVZSRXQGPIYIQ-BHYUGXBJSA-N
InChi (Click to copy)
InChI=1S/C26H44O4/c1-16(6-4-5-7-24(29)30)19-8-9-20-18-15-23(28)22-14-17(27)10-12-26(22,3)21(18)11-13-25(19,20)2/h16-23,27-28H,4-15H2,1-3H3,(H,29,30)/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCCC(=O)O)CC[C@@]4([H])[C@]3([H])C[C@H](O)[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 441.44
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.83
Molar Refractivity 118.91

Admin

Created at
-
Updated at
-