In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A047 |
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Common Name | Glu-DCA |
Systematic Name | N-(3α,12α-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 | ZDFLHZVTXWIGQV-LWMJQZJZSA-N |
InChI | InChI=1S/C29H47NO7/c1-16(4-10-25(33)30-23(27(36)37)9-11-26(34)35)20-7-8-21-19-6- 5-17-14-18(31)12-13-28(17,2)22(19)15-24(32)29(20,21)3/h16-24,31-32H,4-15H2,1-3H3 ,(H,30,33)(H,34,35)(H,36,37)/t16-,17-,18-,19+,20-,21+,22+,23+,24+,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]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) |