
  Mrv0541 02231218542D          

 57 59  0  0  0  0            999 V2000
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   19.2958  -15.4502    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5102  -17.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2191  -19.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7129  -16.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 51  1  0  0  0  0
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  2  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB01057

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-9+

> <INCHI_KEY>
GXKSHRDAHFLWPN-NTEUORMPSA-N

> <FORMULA>
C27H42N7O19P3S

> <MOLECULAR_WEIGHT>
893.644

> <EXACT_MASS>
893.146902423

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
78.921783637222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-5-{[2-(3-{3-[({[({[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}-3-methyl-5-oxopent-3-enoic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-6.23315071557645

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8317223250475814

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.825067077876438

> <JCHEM_PKA_STRONGEST_BASIC>
5.010083076725048

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
193.0776000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-5-({2-[3-(3-{[({[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)-3-methyl-5-oxopent-3-enoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB01057

> <GENERIC_NAME>
3-Methylglutaconyl-CoA

> <SYNONYMS>
3-Methylglutaconyl-CoA; 3-Methylglutaconyl-Coenzyme A; trans-3-Methylglutaconyl-CoA; trans-3-Methylglutaconyl-Coenzyme A

$$$$
