In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A026 |
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Common Name | Glu-CDCA |
Systematic Name | N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-glutamic acid |
Synonyms | - |
Exact Mass | |
Formula | C29H47NO7 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | MHOZNCAVRHAOKT-BIJSRRLCSA-N |
InChI | InChI=1S/C29H47NO7/c1-16(4-8-24(33)30-22(27(36)37)7-9-25(34)35)19-5-6-20-26-21(1 1-13-29(19,20)3)28(2)12-10-18(31)14-17(28)15-23(26)32/h16-23,26,31-32H,4-15H2,1- 3H3,(H,30,33)(H,34,35)(H,36,37)/t16-,17+,18-,19-,20+,21+,22+,23-,26+,28+,29-/m1/ s1 |
SMILES | C[C@H](CCC(=N[C@@H](CCC(=O)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) |