In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A019 |
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Common Name | Ala-CDCA |
Systematic Name | N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-alanine |
Synonyms | - |
Exact Mass | |
Formula | C27H45NO5 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | HHGKPVQSNIVPPF-ZNFFIOPCSA-N |
InChI | InChI=1S/C27H45NO5/c1-15(5-8-23(31)28-16(2)25(32)33)19-6-7-20-24-21(10-12-27(19, 20)4)26(3)11-9-18(29)13-17(26)14-22(24)30/h15-22,24,29-30H,5-14H2,1-4H3,(H,28,31 )(H,32,33)/t15-,16+,17+,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1 |
SMILES | C[C@H](CCC(=N[C@@H](C)C(=O)O)O)[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 |
MS Spectra | - |
Status | Active (generated by computational methods) |