In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A037 |
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Common Name | Trp-CDCA |
Systematic Name | N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-tryptophan |
Synonyms | - |
Exact Mass | |
Formula | C35H50N2O5 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | CYHFCBVFHBCQHF-KKWCAZEVSA-N |
InChI | InChI=1S/C35H50N2O5/c1-20(8-11-31(40)37-29(33(41)42)16-21-19-36-28-7-5-4-6-24(21 )28)25-9-10-26-32-27(13-15-35(25,26)3)34(2)14-12-23(38)17-22(34)18-30(32)39/h4-7 ,19-20,22-23,25-27,29-30,32,36,38-39H,8-18H2,1-3H3,(H,37,40)(H,41,42)/t20-,22+,2 3-,25-,26+,27+,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](CC[C@]1 2C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O |
MS Spectra | - |
Status | Active (generated by computational methods) |