Showing Metabocard for (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA (BASm0005272)

Common Name	(7z,10z,13z,16z,19z)-3-oxodocosapentaenoyl-coa
Description	This compound belongs to the family of 3-Oxo-acyl CoAs. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.
Structure
Molecular Formula	C₄₃H₆₆N₇O₁₈P₃S
Average Mass	1094.00700
Monoisotopic Mass	1093.33979
IUPAC Name	(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(7Z,10Z,13Z,16Z,19Z)-3-oxodocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid
Traditional Name	(2r)-4-[({[(2s,3s,4r,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-{2-[(2-{[(7z,10z,13z,16z,19z)-3-oxodocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)-c-hydro
CAS Registry Number	Not Available
SMILES	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChI Identifier	InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36+,37+,38-,42-/m0/s1
InChI Key	SLYKKQSPRFJDAF-PNHDASEGSA-N
CHEBI ID	CHEBI:73863
HMDB ID	HMDB0060200
State	Not Available
Water Solubility	9.63e-02 g/l
logP	3.58
logS	-4.06
pKa (Strongest Acidic)	0.82
pKa (Strongest Basic)	4.79
Hydrogen Acceptor Count	20
Hydrogen Donor Count	9
Polar Surface Area	387.68 Å²
Rotatable Bond Count	35
Physiological Charge	-3
Formal Charge	0
Refractivity	271.57 m³·mol⁻¹
Polarizability	106.17

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