In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A033 |
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Common Name | Phe-CDCA |
Systematic Name | N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-phenylalanine |
Synonyms | - |
Exact Mass | |
Formula | C33H49NO5 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | CEMZGPKUKMFNNF-HANZKYGCSA-N |
InChI | InChI=1S/C33H49NO5/c1-20(9-12-29(37)34-27(31(38)39)17-21-7-5-4-6-8-21)24-10-11-2 5-30-26(14-16-33(24,25)3)32(2)15-13-23(35)18-22(32)19-28(30)36/h4-8,20,22-28,30, 35-36H,9-19H2,1-3H3,(H,34,37)(H,38,39)/t20-,22+,23-,24-,25+,26+,27+,28-,30+,32+, 33-/m1/s1 |
SMILES | C[C@H](CCC(=N[C@@H](Cc1ccccc1)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) |