1.0 2016-09-30 23:04:08 UTC 2020-04-22 15:12:09 UTC BMDB0003377 BMDB03377 Itaconyl-CoA Itaconoyl CoA Itaconoyl coenzyme A S-(1-Hydrogen methylenesuccinate) CoA S-(1-Hydrogen methylenesuccinate) coenzyme A S-3-Methylenesuccinate CoA S-3-Methylenesuccinate coenzyme A S-Itaconate CoA S-Itaconate coenzyme A C26H40N7O19P3S 879.618 879.131252359 4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-methylidene-4-oxobutanoic acid 4-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-2-methylidene-4-oxobutanoic acid 6008-93-1 CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(O)=O InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20?,24-/m1/s1 NFVGYLGSSJPRKW-XBTRWLRFSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds Acetals Dialkyl ethers Disaccharides Hydrocarbon derivatives Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Dialkyl ether Disaccharide Ether Hydrocarbon derivative O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Primary alcohol Secondary alcohol Aliphatic heteromonocyclic compounds Solid logp -3.635 logp -0.44 ALOGPS logs -2.37 ALOGPS logp -6.7 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.99 ChemAxon iupac 4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-methylidene-4-oxobutanoic acid ChemAxon average_mass 879.618 ChemAxon mono_mass 879.131252359 ChemAxon smiles CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(O)=O ChemAxon formula C26H40N7O19P3S ChemAxon inchi InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20?,24-/m1/s1 ChemAxon inchikey NFVGYLGSSJPRKW-XBTRWLRFSA-N ChemAxon polar_surface_area 400.93 ChemAxon refractivity 187.48 ChemAxon polarizability 75.93 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 19 ChemAxon donor_count 10 ChemAxon physiological_charge -5 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 305593 Specdb::MsMs 305594 Specdb::MsMs 305595 Specdb::MsMs 349024 Specdb::MsMs 349025 Specdb::MsMs 349026 Specdb::MsMs 2811443 Specdb::MsMs 2811444 Specdb::MsMs 2811445 Specdb::MsMs 2894495 Specdb::MsMs 2894496 Specdb::MsMs 2894497 Specdb::NmrOneD 21542 Specdb::NmrOneD 21543 Specdb::NmrOneD 21544 Specdb::NmrOneD 21545 Specdb::NmrOneD 21546 Specdb::NmrOneD 21547 Specdb::NmrOneD 21548 Specdb::NmrOneD 21549 Specdb::NmrOneD 21550 Specdb::NmrOneD 21551 Specdb::NmrOneD 21552 Specdb::NmrOneD 21553 Specdb::NmrOneD 21554 Specdb::NmrOneD 21555 Specdb::NmrOneD 21556 Specdb::NmrOneD 21557 Specdb::NmrOneD 21558 Specdb::NmrOneD 21559 Specdb::NmrOneD 21560 Specdb::NmrOneD 21561 388390 439254 C00531 FDB023158 15528 35266 Willke T, Vorlop KD. Biotechnological production of itaconic acid. Appl Microbiol Biotechnol. 2001 Aug;56(3-4):289-95.