In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A036 |
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Common Name | Thr-CDCA |
Systematic Name | N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-threonine |
Synonyms | - |
Exact Mass | |
Formula | C28H47NO6 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | FDLBWFQZCBIUPV-GLPAMVAXSA-N |
InChI | InChI=1S/C28H47NO6/c1-15(5-8-23(33)29-25(16(2)30)26(34)35)19-6-7-20-24-21(10-12- 28(19,20)4)27(3)11-9-18(31)13-17(27)14-22(24)32/h15-22,24-25,30-32H,5-14H2,1-4H3 ,(H,29,33)(H,34,35)/t15-,16-,17+,18-,19-,20+,21+,22-,24+,25+,27+,28-/m1/s1 |
SMILES | C[C@H](CCC(=N[C@@H]([C@@H](C)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) |