In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A050 |
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Common Name | Leu-DCA |
Systematic Name | N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-leucine |
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 | RKYMGSQLTHKABZ-DTHHIQQKSA-N |
InChI | InChI=1S/C30H51NO5/c1-17(2)14-25(28(35)36)31-27(34)11-6-18(3)22-9-10-23-21-8-7-1 9-15-20(32)12-13-29(19,4)24(21)16-26(33)30(22,23)5/h17-26,32-33H,6-16H2,1-5H3,(H ,31,34)(H,35,36)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,29+,30-/m1/s1 |
SMILES | CC(C)C[C@@H](C(=O)O)N=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4 (C)[C@H]3C[C@@H]([C@]12C)O)O)O |
MS Spectra | - |
Status | Active (generated by computational methods) |