In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A045 |
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Common Name | Cys-DCA |
Systematic Name | N-(3α,12α-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 | CBETXCRGHYBMPS-WFJNJMPCSA-N |
InChI | InChI=1S/C27H45NO5S/c1-15(4-9-24(31)28-22(14-34)25(32)33)19-7-8-20-18-6-5-16-12- 17(29)10-11-26(16,2)21(18)13-23(30)27(19,20)3/h15-23,29-30,34H,4-14H2,1-3H3,(H,2 8,31)(H,32,33)/t15-,16-,17-,18+,19-,20+,21+,22+,23+,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]3CC[C@@H]4C[C@@H](CC[C@]4(C) [C@H]3C[C@@H]([C@]12C)O)O |
MS Spectra | - |
Status | Active (generated by computational methods) |