
  Mrv0541 02231219492D          

 64 66  0  0  1  0            999 V2000
   26.1484   -9.3119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8712   -8.9806    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4456  -10.0033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.8669   -9.8565    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3544  -11.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3181   -9.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2605  -11.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1138   -9.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4833   -9.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3131  -13.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2160  -10.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0587   -9.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2883   -9.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034  -12.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7045  -10.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3783   -9.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4628   -9.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8340   -8.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5871   -9.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1657   -9.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2554   -8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4126   -8.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0085   -8.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.6768   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8842   -9.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9912   -9.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4299   -8.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3229   -9.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0981   -8.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3056   -9.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9015   -9.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4801   -9.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
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  2 12  2  0  0  0  0
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  3 11  1  0  0  0  0
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 30  6  1  6  0  0  0
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  8 34  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB03935

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=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]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1

> <INCHI_KEY>
IQNFBGHLIVBNOU-QSGBVPJFSA-N

> <FORMULA>
C35H60N7O18P3S

> <MOLECULAR_WEIGHT>
991.873

> <EXACT_MASS>
991.292838377

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
95.29553414935523

> <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[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-2.051703072367994

> <ALOGPS_LOGS>
-2.62

> <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>
380.6999999999999

> <JCHEM_REFRACTIVITY>
228.13910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxotetradecanoyl-coa

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB03935

> <GENERIC_NAME>
3-Oxotetradecanoyl-CoA

> <SYNONYMS>
3-Oxomyristoyl-CoA; 3-Oxomyristoyl-Coenzyme A; 5'-{3-[(3R)-3-Hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}3'-phosphoadenosine; S-(3-Oxotetradecanoate; S-(3-Oxotetradecanoate) CoA; S-(3-Oxotetradecanoate) Coenzyme A; S-(3-Oxotetradecanoic acid

$$$$
