Mrv0541 02231219422D          

 56 58  0  0  1  0            999 V2000
   22.8811   -9.3076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.0493  -15.2284    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.1096  -16.1864    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.7910  -16.8814    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   26.3154  -12.9666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1949  -11.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6697  -22.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   29.9552  -21.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6697  -19.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1824  -14.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3757  -13.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1346  -10.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9890  -14.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9413  -10.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0618  -12.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1698  -17.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2552  -12.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8208   -8.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.4211  -19.2644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.4234  -17.9295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.2062  -19.0108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.2076  -18.1858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0744   -9.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.9552  -20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
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  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
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  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  6 34  1  0  0  0  0
  7 37  1  0  0  0  0
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 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003377

> <DATABASE_NAME>
bmdb

> <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

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
NFVGYLGSSJPRKW-XBTRWLRFSA-N

> <FORMULA>
C26H40N7O19P3S

> <MOLECULAR_WEIGHT>
879.618

> <EXACT_MASS>
879.131252359

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
75.9347871105202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_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

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-6.702056925205318

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8307159860430362

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8249584973577533

> <JCHEM_PKA_STRONGEST_BASIC>
4.987411744502679

> <JCHEM_POLAR_SURFACE_AREA>
400.92999999999984

> <JCHEM_REFRACTIVITY>
187.47920000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003377

> <GENERIC_NAME>
Itaconyl-CoA

> <SYNONYMS>
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

$$$$