In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMST0506A039
Common Name	Val-CDCA
Systematic Name	N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-valine
Synonyms	-
Exact Mass	491.3611 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C29H49NO5
Category	Sterol Lipids [ST]
Main Class	Steroid conjugates [ST05]
Sub Class	Amino acid conjugates [ST0506]
PubChem Compound ID (CID)	-
InChIKey	DWKUILAFNXKAFN-VBPAPOGFSA-N
InChI	InChI=1S/C29H49NO5/c1-16(2)26(27(34)35)30-24(33)9-6-17(3)20-7-8-21-25-22(11-13-2 9(20,21)5)28(4)12-10-19(31)14-18(28)15-23(25)32/h16-23,25-26,31-32H,6-15H2,1-5H3 ,(H,30,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,28+,29-/m1/s1
SMILES	CC(C)[C@@H](C(=O)O)N=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C C[C@H](C[C@H]1C[C@H]3O)O)O
MS Spectra	-
Status	Active (generated by computational methods)