In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A027 |
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Common Name | His-CDCA |
Systematic Name | N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-histidine |
Synonyms | - |
Exact Mass | |
Formula | C30H47N3O5 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | XTVWUFJAQMCVQZ-VVQFJYCUSA-N |
InChI | InChI=1S/C30H47N3O5/c1-17(4-7-26(36)33-24(28(37)38)14-19-15-31-16-32-19)21-5-6-2 2-27-23(9-11-30(21,22)3)29(2)10-8-20(34)12-18(29)13-25(27)35/h15-18,20-25,27,34- 35H,4-14H2,1-3H3,(H,31,32)(H,33,36)(H,37,38)/t17-,18+,20-,21-,22+,23+,24+,25-,27 +,29+,30-/m1/s1 |
SMILES | C[C@H](CCC(=N[C@@H](Cc1cnc[nH]1)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) |