In-Silico Structure database (LMISSD)
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LM ID | LMST0506A011 |
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Common Name | Lys-CA |
Systematic Name | N-(3α,7α,12-α-trihydroxy-5β-cholan-24-oyl)-lysine |
Synonyms | - |
Exact Mass | |
Formula | C30H52N2O6 |
Category | Sterol Lipids [ST] |
Main Class | Steroid conjugates [ST05] |
Sub Class | Amino acid conjugates [ST0506] |
PubChem Compound ID (CID) | - |
InChIKey | FTOTVNJFGHCOCZ-PJGKWPCRSA-N |
InChI | InChI=1S/C30H52N2O6/c1-17(7-10-26(36)32-23(28(37)38)6-4-5-13-31)20-8-9-21-27-22( 16-25(35)30(20,21)3)29(2)12-11-19(33)14-18(29)15-24(27)34/h17-25,27,33-35H,4-16, 31H2,1-3H3,(H,32,36)(H,37,38)/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,29+,30-/m 1/s1 |
SMILES | C[C@H](CCC(=N[C@@H](CCCCN)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) |