In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A034 |
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Common Name | DOPA-CDCA |
Systematic Name | N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-dihydroxyphenylalanine |
Synonyms | - |
Exact Mass | |
Formula | C33H49NO7 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | GBDRWAMVZYSZPP-OEVVECLKSA-N |
InChI | InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22 -6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18, 20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-, 23+,24+,25+,28-,30+,32+,33-/m1/s1 |
SMILES | C[C@H](CCC(=N[C@@H](Cc1ccc(c(c1)O)O)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) |