In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A013 |
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Common Name | Met-CA |
Systematic Name | N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-methionine |
Synonyms | - |
Exact Mass | |
Formula | C29H49NO6S |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | VNBNDOGLQFEJKP-KHUVAGFZSA-N |
InChI | InChI=1S/C29H49NO6S/c1-16(5-8-25(34)30-22(27(35)36)10-12-37-4)19-6-7-20-26-21(15 -24(33)29(19,20)3)28(2)11-9-18(31)13-17(28)14-23(26)32/h16-24,26,31-33H,5-15H2,1 -4H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22+,23-,24+,26+,28+,29-/m1/s1 |
SMILES | C[C@H](CCC(=N[C@@H](CCSC)C(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C @@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O |
MS Spectra | - |
Status | Active (generated by computational methods) |