In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A018 |
---|---|
Common Name | Val-CA |
Systematic Name | N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-valine |
Synonyms | - |
Exact Mass | |
Formula | C29H49NO6 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | WVFDPCYTNIXGHI-MWZFBFEJSA-N |
InChI | InChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(3 3)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1- 5H3,(H,30,34)(H,35,36)/t16-,17+,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](C[C@@H]([C@]12C)O)[C @@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O)O |
MS Spectra | - |
Status | Active (generated by computational methods) |