In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A024 |
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Common Name | Cys-CDCA |
Systematic Name | N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-cysteine |
Synonyms | - |
Exact Mass | |
Formula | C27H45NO5S |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | RIGHMQLKMHLMQD-OCOZSEOVSA-N |
InChI | InChI=1S/C27H45NO5S/c1-15(4-7-23(31)28-21(14-34)25(32)33)18-5-6-19-24-20(9-11-27 (18,19)3)26(2)10-8-17(29)12-16(26)13-22(24)30/h15-22,24,29-30,34H,4-14H2,1-3H3,( H,28,31)(H,32,33)/t15-,16+,17-,18-,19+,20+,21+,22-,24+,26+,27-/m1/s1 |
SMILES | C[C@H](CCC(=N[C@@H](CS)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) |