In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A021 |
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Common Name | Cit-CDCA |
Systematic Name | N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-citrulline |
Synonyms | - |
Exact Mass | |
Formula | C30H51N3O6 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | HBYDOWCFSJCMMZ-DEGPTPIDSA-N |
InChI | InChI=1S/C30H51N3O6/c1-17(6-9-25(36)33-23(27(37)38)5-4-14-32-28(31)39)20-7-8-21- 26-22(11-13-30(20,21)3)29(2)12-10-19(34)15-18(29)16-24(26)35/h17-24,26,34-35H,4- 16H2,1-3H3,(H,33,36)(H,37,38)(H3,31,32,39)/t17-,18+,19-,20-,21+,22+,23+,24-,26+, 29+,30-/m1/s1 |
SMILES | C[C@H](CCC(=N[C@@H](CCCNC(=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) |