In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A001 |
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Common Name | Ala-CA |
Systematic Name | N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-alanine |
Synonyms | - |
Exact Mass | |
Formula | C27H45NO6 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | AZWGEBXBDOIOHW-OKVQJXITSA-N |
InChI | InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27( 18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28 ,32)(H,33,34)/t14-,15+,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](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) |