In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A031 |
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Common Name | Orn-CDCA |
Systematic Name | N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-ornithine |
Synonyms | - |
Exact Mass | |
Formula | C29H50N2O5 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | ZJVHCRHSSTUJRW-YPGVXHCWSA-N |
InChI | InChI=1S/C29H50N2O5/c1-17(6-9-25(34)31-23(27(35)36)5-4-14-30)20-7-8-21-26-22(11- 13-29(20,21)3)28(2)12-10-19(32)15-18(28)16-24(26)33/h17-24,26,32-33H,4-16,30H2,1 -3H3,(H,31,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23+,24-,26+,28+,29-/m1/s1 |
SMILES | C[C@H](CCC(=N[C@@H](CCCN)C(=O)O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C C[C@H](C[C@H]1C[C@H]3O)O |
MS Spectra | - |
Status | Active (generated by computational methods) |