In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A004 |
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Common Name | Asn-CA |
Systematic Name | N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-asparagine |
Synonyms | - |
Exact Mass | |
Formula | C28H46N2O7 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | HKYRAGBVPCSLII-BPKLFREESA-N |
InChI | InChI=1S/C28H46N2O7/c1-14(4-7-24(35)30-20(26(36)37)13-23(29)34)17-5-6-18-25-19(1 2-22(33)28(17,18)3)27(2)9-8-16(31)10-15(27)11-21(25)32/h14-22,25,31-33H,4-13H2,1 -3H3,(H2,29,34)(H,30,35)(H,36,37)/t14-,15+,16-,17-,18+,19+,20+,21-,22+,25+,27+,2 8-/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]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) |