In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A007 |
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Common Name | Gln-CA |
Systematic Name | N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-glutamine |
Synonyms | - |
Exact Mass | |
Formula | C29H48N2O7 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | CNGHUSPOYWEVTQ-OWWNDVJESA-N |
InChI | InChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20( 14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H 2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21+,22-,23+,26+,28 +,29-/m1/s1 |
SMILES | C[C@H](CCC(=N[C@@H](CCC(=N)O)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) |