
  Mrv0541 02231220382D          

 66 68  0  0  1  0            999 V2000
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   17.8049   -5.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1247   -4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5801   -3.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9118   -4.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3836   -5.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 64  1  0  0  0  0
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  2  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB06402

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(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

> <INCHI_IDENTIFIER>
InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32?,36-/m1/s1

> <INCHI_KEY>
NQMPLXPCRJOSHL-TZIIWEFPSA-N

> <FORMULA>
C37H64N7O18P3S

> <MOLECULAR_WEIGHT>
1019.926

> <EXACT_MASS>
1019.324138505

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
99.31337315022088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
-1.1625657423679936

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045157335392

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479623287816

> <JCHEM_PKA_STRONGEST_BASIC>
4.946041888096896

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999998

> <JCHEM_REFRACTIVITY>
237.34110000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB06402

> <GENERIC_NAME>
3-Oxohexadecanoyl-CoA

> <SYNONYMS>
3-Ketopalmitoleoyl-CoA; 3-Ketopalmitoleoyl-Coenzyme A; 3-Ketopalmitoyl-CoA; 3-Ketopalmitoyl-Coenzyme A; 3-Oxo-cis-9-hexadecenoyl-CoA; 3-Oxo-cis-9-hexadecenoyl-Coenzyme A; 3-Oxohexadec-9Z-enoyl-CoA; 3-Oxohexadec-9Z-enoyl-Coenzyme A; 3-Oxohexadec-cis-9-enoyl-CoA; 3-Oxohexadec-cis-9-enoyl-Coenzyme A; 3-Oxopalmitoleoyl-CoA; 3-Oxopalmitoleoyl-Coenzyme A; 3-Oxopalmitoyl-CoA; 3-Oxopalmitoyl-Coenzyme A

$$$$
