In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A017 |
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Common Name | Trp-CA |
Systematic Name | N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-tryptophan |
Synonyms | - |
Exact Mass | |
Formula | C35H50N2O6 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | UXWZMQPNSYWAHX-DMELVVMMSA-N |
InChI | InChI=1S/C35H50N2O6/c1-19(8-11-31(41)37-28(33(42)43)14-20-18-36-27-7-5-4-6-23(20 )27)24-9-10-25-32-26(17-30(40)35(24,25)3)34(2)13-12-22(38)15-21(34)16-29(32)39/h 4-7,18-19,21-22,24-26,28-30,32,36,38-40H,8-17H2,1-3H3,(H,37,41)(H,42,43)/t19-,21 +,22-,24-,25+,26+,28+,29-,30+,32+,34+,35-/m1/s1 |
SMILES | C[C@H](CCC(=N[C@@H](Cc1c[nH]c2ccccc12)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) |