In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A016 |
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Common Name | Thr-CA |
Systematic Name | N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-threonine |
Synonyms | - |
Exact Mass | |
Formula | C28H47NO7 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | WRLSMXLTDIMCNI-USDOIDPGSA-N |
InChI | InChI=1S/C28H47NO7/c1-14(5-8-23(34)29-25(15(2)30)26(35)36)18-6-7-19-24-20(13-22( 33)28(18,19)4)27(3)10-9-17(31)11-16(27)12-21(24)32/h14-22,24-25,30-33H,5-13H2,1- 4H3,(H,29,34)(H,35,36)/t14-,15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,27+,28-/m1/s 1 |
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](C[C@@H]([C@]12 C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O |
MS Spectra | - |
Status | Active (generated by computational methods) |