In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A010 |
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Common Name | Ile-CA |
Systematic Name | N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-isoleucine |
Synonyms | - |
Exact Mass | |
Formula | C30H51NO6 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | FEXHCONWLZMXHC-FQJHJMTISA-N |
InChI | InChI=1S/C30H51NO6/c1-6-16(2)27(28(36)37)31-25(35)10-7-17(3)20-8-9-21-26-22(15-2 4(34)30(20,21)5)29(4)12-11-19(32)13-18(29)14-23(26)33/h16-24,26-27,32-34H,6-15H2 ,1-5H3,(H,31,35)(H,36,37)/t16-,17+,18-,19+,20+,21-,22-,23+,24-,26-,27-,29-,30+/m 0/s1 |
SMILES | CC[C@H](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) |