In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A028 |
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Common Name | Ile-CDCA |
Systematic Name | N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-isoleucine |
Synonyms | - |
Exact Mass | |
Formula | C30H51NO5 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | RSENRUOYAHKCHG-OOTYSSKVSA-N |
InChI | InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-25(34)10-7-18(3)21-8-9-22-26-23(12-1 4-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,6-16H2,1- 5H3,(H,31,34)(H,35,36)/t17-,18+,19-,20+,21+,22-,23-,24+,26-,27-,29-,30+/m0/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](CC[C@]12C)[C@@] 1(C)CC[C@H](C[C@H]1C[C@H]3O)O)O |
MS Spectra | - |
Status | Active (generated by computational methods) |