FMA
Summary
| Name: | 6-(3-TETRADECANOIC ACID) FLAVINE MONONUCLEOTIDE |
| Formula: | C31 H47 N4 O11 P |
| Formal charge: | 0 |
| Formula weight: | 682.699 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-{6-[(1R)-1-(carboxymethyl)dodecyl]-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl}-1-deoxy-5-O-phosphono-D-ribitol |
| OpenEye OEToolkits | 1.5.0 | (3R)-3-[7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxy-pentyl]benzo[g]pteridin-6-yl]tetradecanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(c(c3N=C1C2=NC(=O)NC1=O)C(CC(=O)O)CCCCCCCCCCC)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCCC[C@H](CC(O)=O)c1c(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)C3=Nc12 |
| SMILES | CACTVS | 3.341 | CCCCCCCCCCC[CH](CC(O)=O)c1c(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)C3=Nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCC[C@H](CC(=O)O)c1c(c(cc2c1N=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCC(CC(=O)O)c1c(c(cc2c1N=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)O)O)O)O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C31H47N4O11P/c1-4-5-6-7-8-9-10-11-12-13-20(15-24(38)39)25-19(3)18(2)14-21-26(25)32-27-29(33-31(42)34-30(27)41)35(21)16-22(36)28(40)23(37)17-46-47(43,44)45/h14,20,22-23,28,36-37,40H,4-13,15-17H2,1-3H3,(H,38,39)(H,34,41,42)(H2,43,44,45)/t20-,22+,23-,28+/m1/s1 |
| InChIKey | InChI | 1.03 | ZMESPPGIOMLBCU-QPLRPWAESA-N |
