In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A022 |
---|---|
Common Name | Asn-CDCA |
Systematic Name | N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-asparagine |
Synonyms | - |
Exact Mass | |
Formula | C28H46N2O6 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | CHFOVLMTXSAFKC-OJDXPLIOSA-N |
InChI | InChI=1S/C28H46N2O6/c1-15(4-7-24(34)30-21(26(35)36)14-23(29)33)18-5-6-19-25-20(9 -11-28(18,19)3)27(2)10-8-17(31)12-16(27)13-22(25)32/h15-22,25,31-32H,4-14H2,1-3H 3,(H2,29,33)(H,30,34)(H,35,36)/t15-,16+,17-,18-,19+,20+,21+,22-,25+,27+,28-/m1/s 1 |
SMILES | C[C@H](CCC(=N[C@@H](CC(=N)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) |