In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A043 |
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Common Name | Asn-DCA |
Systematic Name | N-(3α,12α-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 | KRBJOAIDSTYRMG-NNXRQJHTSA-N |
InChI | InChI=1S/C28H46N2O6/c1-15(4-9-25(34)30-22(26(35)36)14-24(29)33)19-7-8-20-18-6-5- 16-12-17(31)10-11-27(16,2)21(18)13-23(32)28(19,20)3/h15-23,31-32H,4-14H2,1-3H3,( H2,29,33)(H,30,34)(H,35,36)/t15-,16-,17-,18+,19-,20+,21+,22+,23+,27+,28-/m1/s1 |
SMILES | C[C@H](CCC(=N[C@@H](CC(=N)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) |