In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A012 |
---|---|
Common Name | Orn-CA |
Systematic Name | N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-ornithine |
Synonyms | - |
Exact Mass | |
Formula | C29H50N2O6 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | ILAZJIONVQDFKK-KHUVAGFZSA-N |
InChI | InChI=1S/C29H50N2O6/c1-16(6-9-25(35)31-22(27(36)37)5-4-12-30)19-7-8-20-26-21(15- 24(34)29(19,20)3)28(2)11-10-18(32)13-17(28)14-23(26)33/h16-24,26,32-34H,4-15,30H 2,1-3H3,(H,31,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s 1 |
SMILES | C[C@H](CCC(=N[C@@H](CCCN)C(=O)O)O)[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 |
MS Spectra | - |
Status | Active (generated by computational methods) |