In-Silico Structure database (LMISSD)
| |
LM ID | LMST0506A003 |
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Common Name | Cit-CA |
Systematic Name | N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-citrulline |
Synonyms | - |
Exact Mass | |
Formula | C30H51N3O7 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | RTDQSSMYUXUAHN-PUSGEFJRSA-N |
InChI | InChI=1S/C30H51N3O7/c1-16(6-9-25(37)33-22(27(38)39)5-4-12-32-28(31)40)19-7-8-20- 26-21(15-24(36)30(19,20)3)29(2)11-10-18(34)13-17(29)14-23(26)35/h16-24,26,34-36H ,4-15H2,1-3H3,(H,33,37)(H,38,39)(H3,31,32,40)/t16-,17+,18-,19-,20+,21+,22+,23-,2 4+,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](C[C@@H]([C@]12 C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O |
MS Spectra | - |
Status | Active (generated by computational methods) |