Hmdb loader

Showing metabocard for 3,24-dioxocholest-4-en-26-oyl-CoA (HMDB0304098)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:09:38 UTC
Update Date2021-09-24 07:09:38 UTC
HMDB IDHMDB0304098
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,24-dioxocholest-4-en-26-oyl-CoA
Description3,24-dioxocholest-4-en-26-oyl-coa is a member of the class of compounds known as 3-oxo-acyl coas. 3-oxo-acyl coas are organic compounds containing a 3-oxo acylated coenzyme A derivative. 3,24-dioxocholest-4-en-26-oyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 3,24-dioxocholest-4-en-26-oyl-coa can be found in a number of food items such as saffron, summer grape, common chokecherry, and garden onion, which makes 3,24-dioxocholest-4-en-26-oyl-coa a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304098 (3,24-dioxocholest-4-en-26-oyl-CoA)


  Mrv1533005141521392D          

 78 84  0  0  0  0            999 V2000
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M  CHG  4  27  -1  31  -1  53  -1  55  -1
M  END
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3D MOL for HMDB0304098 (3,24-dioxocholest-4-en-26-oyl-CoA)

HMDB0304098
     RDKit          3D
3,24-dioxocholest-4-en-26-oyl-CoA
148154  0  0  0  0  0  0  0  0999 V2000
   -1.8141    0.6191   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.4857    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    0.4109   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548    1.2982    0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542   -0.6356   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2321   -0.5899   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0032   -0.7317   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7948    0.1942   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7185    1.2011   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7889    3.0029    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  4  51  -1  55  -1  77  -1  78  -1
M  END
Download

3D SDF for HMDB0304098 (3,24-dioxocholest-4-en-26-oyl-CoA)


  Mrv1533005141521392D          

 78 84  0  0  0  0            999 V2000
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 42 47  2  0  0  0  0
 39 47  1  0  0  0  0
 43 48  1  0  0  0  0
 38 49  1  0  0  0  0
 35 49  1  0  0  0  0
 37 50  1  0  0  0  0
 36 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
 22 56  1  0  0  0  0
 19 57  2  0  0  0  0
  9 58  2  0  0  0  0
  2 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 66 72  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 59 77  1  0  0  0  0
 62 77  1  0  0  0  0
 63 74  1  0  0  0  0
M  CHG  4  27  -1  31  -1  53  -1  55  -1
M  END
> <DATABASE_ID>
HMDB0304098

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=O)C(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=C1N=CN=C2N)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4

> <INCHI_KEY>
ZVFUUGBGZMBUAN-UHFFFAOYSA-J

> <FORMULA>
C48H70N7O19P3S

> <MOLECULAR_WEIGHT>
1174.1

> <EXACT_MASS>
1173.36819955

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
116.08278487209489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
0.24717832675647886

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035538364645133

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207476508403238

> <JCHEM_PKA_STRONGEST_BASIC>
4.94590677434125

> <JCHEM_POLAR_SURFACE_AREA>
409.09

> <JCHEM_REFRACTIVITY>
277.0271

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304098 (3,24-dioxocholest-4-en-26-oyl-CoA)

HMDB0304098
     RDKit          3D
3,24-dioxocholest-4-en-26-oyl-CoA
148154  0  0  0  0  0  0  0  0999 V2000
   -1.8141    0.6191   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.4857    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    0.4109   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548    1.2982    0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542   -0.6356   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2321   -0.5899   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0032   -0.7317   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5594   -2.0945    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4715   -0.8536   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8989   -2.0807   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4111   -1.9611   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6825   -0.4663   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4767   -0.1181    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7008   -1.0042    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7650   -0.4578   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1273    0.8606    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3991    1.1567    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8682    2.4247    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0669    2.7531    0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8790    3.3314    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6178    2.5528    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1090    1.8361    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1127    2.9103   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7420    1.3295    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7313    2.0855   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3716    1.4543    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2913    0.2058   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0088    0.5785   -2.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601   -0.7520    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -0.7139    2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -2.2993    0.1981 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732   -3.6924    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -3.7184    2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -3.7685    1.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -2.8229    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -1.7538    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -3.0613   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -1.8326   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -0.7088   -0.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.7259    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -1.8274    0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    0.3623    1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -0.1139    2.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569    1.6109    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    2.2704    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    2.6454    2.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    1.4022    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    0.9476    1.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5621    0.7216    0.8872 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.2494    2.0492    0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5372   -0.1333    1.9794 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.5287   -0.1416   -0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237   -1.5729   -0.4574 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.0978   -2.3658    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -2.5239   -1.8200 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.0854   -1.2815   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.0808   -1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9573   -0.8183   -1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3965    0.2991   -1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7948    0.1942   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4469    1.1906   -0.6180 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7185    1.2011   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9384    2.3017    0.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7889    3.0029    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3881    4.1904    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3618    4.9126    1.9107 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1283    4.6196    0.9924 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2078    3.9422    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5950    2.7873   -0.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8399    2.3052   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0602   -1.2036   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1409   -1.3520    0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8414   -1.9578   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2835   -2.7645   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -4.3689   -1.0883 P   0  0  0  0  0  5  0  0  0  0  0  0
   14.2141   -5.1776   -0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575   -4.4685   -2.6318 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.7850   -5.0471   -1.1896 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1670    1.3303   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    1.0789   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -0.3576   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    1.3939    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -0.6043   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -1.6764   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -1.4764   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941    0.3611   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7323    0.0180    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3319   -2.4637    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5783   -2.0233    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806   -2.7745   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8640   -1.0681    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5264   -3.0181   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6189   -2.0416   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9883   -2.5251   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5182   -2.3496    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2226   -0.2446   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8398   -0.5213    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1681   -1.0849    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4763   -2.0047    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3906   -0.3501   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5819   -1.1893   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1574    0.4114   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7271    4.2743    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3271    3.5631    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8187    3.2151    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9116    1.7843    2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8216    2.4911   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1405    3.3047   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5121    3.7806   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4126    1.6094    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6259    3.1469    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9008    1.9332   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6048    2.1886   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3499    1.2512    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4477    1.5586   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9536    0.8402   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5199   -0.1706   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -4.6560    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -3.7522    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -4.6321    2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -2.8696    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -4.6499    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -3.4890    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -3.8294   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -2.0444   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -1.6038   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.1394   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    0.6243    2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434   -1.0968    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    2.3199    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    1.8181   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    3.3414    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337    3.4910    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    2.1440    3.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    2.9330    2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340    2.3538    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146    0.6661   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241   -1.9363   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9567   -0.2030   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1509   -0.6104   -3.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0744    0.2893   -2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4667    0.4512   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4226    5.9215    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9642    4.4114    2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2153    4.3399    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0007   -1.5846   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0677   -1.5197    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1514   -2.5648   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 65 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 60 71  1  0
 71 72  1  0
 71 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 75 77  1  0
 75 78  1  0
 27  9  1  0
 73 58  1  0
 27 12  1  0
 70 61  1  0
 24 13  1  0
 70 64  1  0
 22 16  1  0
  1 79  1  0
  1 80  1  0
  1 81  1  0
  2 82  1  0
  5 83  1  0
  5 84  1  0
  6 85  1  0
  6 86  1  0
  7 87  1  0
  8 88  1  0
  8 89  1  0
  8 90  1  0
  9 91  1  0
 10 92  1  0
 10 93  1  0
 11 94  1  0
 11 95  1  0
 12 96  1  0
 13 97  1  0
 14 98  1  0
 14 99  1  0
 15100  1  0
 15101  1  0
 17102  1  0
 20103  1  0
 20104  1  0
 21105  1  0
 21106  1  0
 23107  1  0
 23108  1  0
 23109  1  0
 24110  1  0
 25111  1  0
 25112  1  0
 26113  1  0
 26114  1  0
 28115  1  0
 28116  1  0
 28117  1  0
 32118  1  0
 32119  1  0
 33120  1  0
 33121  1  0
 34122  1  0
 37123  1  0
 37124  1  0
 38125  1  0
 38126  1  0
 39127  1  0
 42128  1  0
 43129  1  0
 45130  1  0
 45131  1  0
 45132  1  0
 46133  1  0
 46134  1  0
 46135  1  0
 47136  1  0
 47137  1  0
 57138  1  0
 57139  1  0
 58140  1  0
 60141  1  0
 62142  1  0
 66143  1  0
 66144  1  0
 68145  1  0
 71146  1  0
 72147  1  0
 73148  1  0
M  CHG  4  51  -1  55  -1  77  -1  78  -1
M  END
Download

PDB for HMDB0304098 (3,24-dioxocholest-4-en-26-oyl-CoA)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.017  -5.705   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      17.018  -3.395   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      18.352  -4.165   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.685  -3.395   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      21.019  -4.165   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      22.353  -3.395   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.353  -1.855   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.686  -4.165   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.020  -3.395   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      26.354  -4.165   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      27.687  -3.395   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.021  -4.165   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      29.021  -5.705   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      30.355  -3.395   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.125  -4.728   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.689  -2.625   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      33.022  -3.395   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      34.356  -2.625   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      33.586  -1.291   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0      35.126  -3.958   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      35.690  -1.855   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      37.023  -2.625   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0      37.793  -1.291   0.000  0.00  0.00           O-1
HETATM   32  O   UNK     0      36.253  -3.958   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      38.357  -3.395   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      39.691  -2.625   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.024  -3.395   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.431  -2.768   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      43.462  -3.913   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.692  -5.246   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      43.318  -6.653   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      44.824  -6.974   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      44.985  -8.505   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      43.578  -9.131   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.103 -10.596   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      41.596 -10.916   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      40.566  -9.772   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      41.042  -8.307   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      42.548  -7.987   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      44.133 -11.741   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      41.185  -4.926   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      44.993  -3.752   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      42.751  -1.262   0.000  0.00  0.00           O+0
HETATM   52  P   UNK     0      44.216  -0.786   0.000  0.00  0.00           P+0
HETATM   53  O   UNK     0      44.692  -2.251   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0      43.740   0.679   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      45.681  -0.310   0.000  0.00  0.00           O-1
HETATM   56  C   UNK     0      29.585  -2.061   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      27.687  -1.855   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      15.684  -5.705   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   59                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   58                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   57                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   56                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   49                                                  
CONECT   36   35   37   51                                                  
CONECT   37   36   38   50                                                  
CONECT   38   37   39   49                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42   39                                                  
CONECT   48   43                                                            
CONECT   49   38   35                                                       
CONECT   50   37                                                            
CONECT   51   36   52                                                       
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
CONECT   56   22                                                            
CONECT   57   19                                                            
CONECT   58    9                                                            
CONECT   59    2   60   77                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   77                                                  
CONECT   63   62   64   74                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   72                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   66   74                                             
CONECT   73   72                                                            
CONECT   74   72   75   63                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   59   62                                             
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  168    0
END
Download

3D PDB for HMDB0304098 (3,24-dioxocholest-4-en-26-oyl-CoA)

COMPND    HMDB0304098
HETATM    1  C1  UNL     1      -1.814   0.619  -0.827  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.798   0.486   0.307  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.215   0.411  -0.133  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.955   1.298   0.267  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.754  -0.636  -0.995  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.232  -0.590  -1.271  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.003  -0.732  -0.030  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.559  -2.095   0.578  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.471  -0.854  -0.142  1.00  0.00           C  
HETATM   10  C9  UNL     1      -8.899  -2.081  -0.957  1.00  0.00           C  
HETATM   11  C10 UNL     1     -10.411  -1.961  -0.715  1.00  0.00           C  
HETATM   12  C11 UNL     1     -10.683  -0.466  -0.743  1.00  0.00           C  
HETATM   13  C12 UNL     1     -11.477  -0.118   0.500  1.00  0.00           C  
HETATM   14  C13 UNL     1     -12.701  -1.004   0.489  1.00  0.00           C  
HETATM   15  C14 UNL     1     -13.765  -0.458  -0.458  1.00  0.00           C  
HETATM   16  C15 UNL     1     -14.127   0.861   0.104  1.00  0.00           C  
HETATM   17  C16 UNL     1     -15.399   1.157   0.264  1.00  0.00           C  
HETATM   18  C17 UNL     1     -15.868   2.425   0.808  1.00  0.00           C  
HETATM   19  O2  UNL     1     -17.067   2.753   0.745  1.00  0.00           O  
HETATM   20  C18 UNL     1     -14.879   3.331   1.449  1.00  0.00           C  
HETATM   21  C19 UNL     1     -13.618   2.553   1.743  1.00  0.00           C  
HETATM   22  C20 UNL     1     -13.109   1.836   0.483  1.00  0.00           C  
HETATM   23  C21 UNL     1     -13.113   2.910  -0.599  1.00  0.00           C  
HETATM   24  C22 UNL     1     -11.742   1.329   0.655  1.00  0.00           C  
HETATM   25  C23 UNL     1     -10.731   2.086  -0.216  1.00  0.00           C  
HETATM   26  C24 UNL     1      -9.372   1.454   0.138  1.00  0.00           C  
HETATM   27  C25 UNL     1      -9.291   0.206  -0.728  1.00  0.00           C  
HETATM   28  C26 UNL     1      -9.009   0.579  -2.146  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.460  -0.752   1.042  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.331  -0.714   2.247  1.00  0.00           O  
HETATM   31  S1  UNL     1      -2.238  -2.299   0.198  1.00  0.00           S  
HETATM   32  C28 UNL     1      -1.973  -3.692   1.262  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.684  -3.718   2.007  1.00  0.00           C  
HETATM   34  N1  UNL     1       0.518  -3.769   1.264  1.00  0.00           N  
HETATM   35  C30 UNL     1       1.058  -2.823   0.369  1.00  0.00           C  
HETATM   36  O4  UNL     1       0.458  -1.754   0.150  1.00  0.00           O  
HETATM   37  C31 UNL     1       2.355  -3.061  -0.343  1.00  0.00           C  
HETATM   38  C32 UNL     1       2.799  -1.833  -1.086  1.00  0.00           C  
HETATM   39  N2  UNL     1       3.001  -0.709  -0.185  1.00  0.00           N  
HETATM   40  C33 UNL     1       3.932  -0.726   0.880  1.00  0.00           C  
HETATM   41  O5  UNL     1       4.591  -1.827   0.988  1.00  0.00           O  
HETATM   42  C34 UNL     1       4.184   0.362   1.823  1.00  0.00           C  
HETATM   43  O6  UNL     1       5.106  -0.114   2.795  1.00  0.00           O  
HETATM   44  C35 UNL     1       4.757   1.611   1.240  1.00  0.00           C  
HETATM   45  C36 UNL     1       3.901   2.270   0.197  1.00  0.00           C  
HETATM   46  C37 UNL     1       4.941   2.645   2.357  1.00  0.00           C  
HETATM   47  C38 UNL     1       6.122   1.402   0.631  1.00  0.00           C  
HETATM   48  O7  UNL     1       7.047   0.948   1.565  1.00  0.00           O  
HETATM   49  P1  UNL     1       8.562   0.722   0.887  1.00  0.00           P  
HETATM   50  O8  UNL     1       9.249   2.049   0.599  1.00  0.00           O  
HETATM   51  O9  UNL     1       9.537  -0.133   1.979  1.00  0.00           O1-
HETATM   52  O10 UNL     1       8.529  -0.142  -0.548  1.00  0.00           O  
HETATM   53  P2  UNL     1       9.424  -1.573  -0.457  1.00  0.00           P  
HETATM   54  O11 UNL     1       9.098  -2.366   0.803  1.00  0.00           O  
HETATM   55  O12 UNL     1       9.056  -2.524  -1.820  1.00  0.00           O1-
HETATM   56  O13 UNL     1      11.085  -1.281  -0.503  1.00  0.00           O  
HETATM   57  C39 UNL     1      11.494  -1.081  -1.803  1.00  0.00           C  
HETATM   58  C40 UNL     1      12.957  -0.818  -1.942  1.00  0.00           C  
HETATM   59  O14 UNL     1      13.397   0.299  -1.259  1.00  0.00           O  
HETATM   60  C41 UNL     1      14.795   0.194  -1.429  1.00  0.00           C  
HETATM   61  N3  UNL     1      15.447   1.191  -0.618  1.00  0.00           N  
HETATM   62  C42 UNL     1      16.719   1.201  -0.188  1.00  0.00           C  
HETATM   63  N4  UNL     1      16.938   2.302   0.543  1.00  0.00           N  
HETATM   64  C43 UNL     1      15.789   3.003   0.580  1.00  0.00           C  
HETATM   65  C44 UNL     1      15.388   4.190   1.156  1.00  0.00           C  
HETATM   66  N5  UNL     1      16.362   4.913   1.911  1.00  0.00           N  
HETATM   67  N6  UNL     1      14.128   4.620   0.992  1.00  0.00           N  
HETATM   68  C45 UNL     1      13.208   3.942   0.281  1.00  0.00           C  
HETATM   69  N7  UNL     1      13.595   2.787  -0.281  1.00  0.00           N  
HETATM   70  C46 UNL     1      14.840   2.305  -0.154  1.00  0.00           C  
HETATM   71  C47 UNL     1      15.060  -1.204  -0.975  1.00  0.00           C  
HETATM   72  O15 UNL     1      15.141  -1.352   0.390  1.00  0.00           O  
HETATM   73  C48 UNL     1      13.841  -1.958  -1.525  1.00  0.00           C  
HETATM   74  O16 UNL     1      13.284  -2.765  -0.557  1.00  0.00           O  
HETATM   75  P3  UNL     1      13.326  -4.369  -1.088  1.00  0.00           P  
HETATM   76  O17 UNL     1      14.214  -5.178  -0.155  1.00  0.00           O  
HETATM   77  O18 UNL     1      14.057  -4.469  -2.632  1.00  0.00           O1-
HETATM   78  O19 UNL     1      11.785  -5.047  -1.190  1.00  0.00           O1-
HETATM   79  H1  UNL     1      -2.167   1.330  -1.608  1.00  0.00           H  
HETATM   80  H2  UNL     1      -0.890   1.079  -0.402  1.00  0.00           H  
HETATM   81  H3  UNL     1      -1.499  -0.358  -1.256  1.00  0.00           H  
HETATM   82  H4  UNL     1      -2.663   1.394   0.941  1.00  0.00           H  
HETATM   83  H5  UNL     1      -4.229  -0.604  -2.001  1.00  0.00           H  
HETATM   84  H6  UNL     1      -4.478  -1.676  -0.629  1.00  0.00           H  
HETATM   85  H7  UNL     1      -6.428  -1.476  -1.947  1.00  0.00           H  
HETATM   86  H8  UNL     1      -6.394   0.361  -1.822  1.00  0.00           H  
HETATM   87  H9  UNL     1      -6.732   0.018   0.712  1.00  0.00           H  
HETATM   88  H10 UNL     1      -7.332  -2.464   1.274  1.00  0.00           H  
HETATM   89  H11 UNL     1      -5.578  -2.023   1.046  1.00  0.00           H  
HETATM   90  H12 UNL     1      -6.481  -2.775  -0.293  1.00  0.00           H  
HETATM   91  H13 UNL     1      -8.864  -1.068   0.888  1.00  0.00           H  
HETATM   92  H14 UNL     1      -8.526  -3.018  -0.459  1.00  0.00           H  
HETATM   93  H15 UNL     1      -8.619  -2.042  -2.000  1.00  0.00           H  
HETATM   94  H16 UNL     1     -10.988  -2.525  -1.446  1.00  0.00           H  
HETATM   95  H17 UNL     1     -10.518  -2.350   0.344  1.00  0.00           H  
HETATM   96  H18 UNL     1     -11.223  -0.245  -1.661  1.00  0.00           H  
HETATM   97  H19 UNL     1     -10.840  -0.521   1.347  1.00  0.00           H  
HETATM   98  H20 UNL     1     -13.168  -1.085   1.490  1.00  0.00           H  
HETATM   99  H21 UNL     1     -12.476  -2.005   0.129  1.00  0.00           H  
HETATM  100  H22 UNL     1     -13.391  -0.350  -1.475  1.00  0.00           H  
HETATM  101  H23 UNL     1     -14.582  -1.189  -0.457  1.00  0.00           H  
HETATM  102  H24 UNL     1     -16.157   0.411  -0.027  1.00  0.00           H  
HETATM  103  H25 UNL     1     -14.727   4.274   0.924  1.00  0.00           H  
HETATM  104  H26 UNL     1     -15.327   3.563   2.462  1.00  0.00           H  
HETATM  105  H27 UNL     1     -12.819   3.215   2.109  1.00  0.00           H  
HETATM  106  H28 UNL     1     -13.912   1.784   2.515  1.00  0.00           H  
HETATM  107  H29 UNL     1     -12.822   2.491  -1.594  1.00  0.00           H  
HETATM  108  H30 UNL     1     -14.140   3.305  -0.762  1.00  0.00           H  
HETATM  109  H31 UNL     1     -12.512   3.781  -0.285  1.00  0.00           H  
HETATM  110  H32 UNL     1     -11.413   1.609   1.706  1.00  0.00           H  
HETATM  111  H33 UNL     1     -10.626   3.147   0.099  1.00  0.00           H  
HETATM  112  H34 UNL     1     -10.901   1.933  -1.284  1.00  0.00           H  
HETATM  113  H35 UNL     1      -8.605   2.189  -0.122  1.00  0.00           H  
HETATM  114  H36 UNL     1      -9.350   1.251   1.210  1.00  0.00           H  
HETATM  115  H37 UNL     1      -8.448   1.559  -2.127  1.00  0.00           H  
HETATM  116  H38 UNL     1      -9.954   0.840  -2.714  1.00  0.00           H  
HETATM  117  H39 UNL     1      -8.520  -0.171  -2.763  1.00  0.00           H  
HETATM  118  H40 UNL     1      -2.076  -4.656   0.667  1.00  0.00           H  
HETATM  119  H41 UNL     1      -2.848  -3.752   1.994  1.00  0.00           H  
HETATM  120  H42 UNL     1      -0.716  -4.632   2.686  1.00  0.00           H  
HETATM  121  H43 UNL     1      -0.662  -2.870   2.773  1.00  0.00           H  
HETATM  122  H44 UNL     1       1.149  -4.650   1.370  1.00  0.00           H  
HETATM  123  H45 UNL     1       3.117  -3.489   0.323  1.00  0.00           H  
HETATM  124  H46 UNL     1       2.120  -3.829  -1.128  1.00  0.00           H  
HETATM  125  H47 UNL     1       3.758  -2.044  -1.581  1.00  0.00           H  
HETATM  126  H48 UNL     1       2.066  -1.604  -1.869  1.00  0.00           H  
HETATM  127  H49 UNL     1       2.427   0.139  -0.338  1.00  0.00           H  
HETATM  128  H50 UNL     1       3.281   0.624   2.428  1.00  0.00           H  
HETATM  129  H51 UNL     1       5.243  -1.097   2.693  1.00  0.00           H  
HETATM  130  H52 UNL     1       2.824   2.320   0.499  1.00  0.00           H  
HETATM  131  H53 UNL     1       4.038   1.818  -0.797  1.00  0.00           H  
HETATM  132  H54 UNL     1       4.254   3.341   0.078  1.00  0.00           H  
HETATM  133  H55 UNL     1       5.534   3.491   1.983  1.00  0.00           H  
HETATM  134  H56 UNL     1       5.404   2.144   3.244  1.00  0.00           H  
HETATM  135  H57 UNL     1       3.913   2.933   2.688  1.00  0.00           H  
HETATM  136  H58 UNL     1       6.434   2.354   0.166  1.00  0.00           H  
HETATM  137  H59 UNL     1       6.015   0.666  -0.197  1.00  0.00           H  
HETATM  138  H60 UNL     1      11.224  -1.936  -2.462  1.00  0.00           H  
HETATM  139  H61 UNL     1      10.957  -0.203  -2.241  1.00  0.00           H  
HETATM  140  H62 UNL     1      13.151  -0.610  -3.033  1.00  0.00           H  
HETATM  141  H63 UNL     1      15.074   0.289  -2.505  1.00  0.00           H  
HETATM  142  H64 UNL     1      17.467   0.451  -0.386  1.00  0.00           H  
HETATM  143  H65 UNL     1      16.423   5.921   1.755  1.00  0.00           H  
HETATM  144  H66 UNL     1      16.964   4.411   2.578  1.00  0.00           H  
HETATM  145  H67 UNL     1      12.215   4.340   0.189  1.00  0.00           H  
HETATM  146  H68 UNL     1      16.001  -1.585  -1.447  1.00  0.00           H  
HETATM  147  H69 UNL     1      16.068  -1.520   0.680  1.00  0.00           H  
HETATM  148  H70 UNL     1      14.151  -2.565  -2.380  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3   29   82
CONECT    3    4    4    5
CONECT    5    6   83   84
CONECT    6    7   85   86
CONECT    7    8    9   87
CONECT    8   88   89   90
CONECT    9   10   27   91
CONECT   10   11   92   93
CONECT   11   12   94   95
CONECT   12   13   27   96
CONECT   13   14   24   97
CONECT   14   15   98   99
CONECT   15   16  100  101
CONECT   16   17   17   22
CONECT   17   18  102
CONECT   18   19   19   20
CONECT   20   21  103  104
CONECT   21   22  105  106
CONECT   22   23   24
CONECT   23  107  108  109
CONECT   24   25  110
CONECT   25   26  111  112
CONECT   26   27  113  114
CONECT   27   28
CONECT   28  115  116  117
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33  118  119
CONECT   33   34  120  121
CONECT   34   35  122
CONECT   35   36   36   37
CONECT   37   38  123  124
CONECT   38   39  125  126
CONECT   39   40  127
CONECT   40   41   41   42
CONECT   42   43   44  128
CONECT   43  129
CONECT   44   45   46   47
CONECT   45  130  131  132
CONECT   46  133  134  135
CONECT   47   48  136  137
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   56   57
CONECT   57   58  138  139
CONECT   58   59   73  140
CONECT   59   60
CONECT   60   61   71  141
CONECT   61   62   70
CONECT   62   63   63  142
CONECT   63   64
CONECT   64   65   65   70
CONECT   65   66   67
CONECT   66  143  144
CONECT   67   68   68
CONECT   68   69  145
CONECT   69   70   70
CONECT   71   72   73  146
CONECT   72  147
CONECT   73   74  148
CONECT   74   75
CONECT   75   76   76   77   78
END
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SMILES for HMDB0304098 (3,24-dioxocholest-4-en-26-oyl-CoA)

CC(CCC(=O)C(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=C1N=CN=C2N)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
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INCHI for HMDB0304098 (3,24-dioxocholest-4-en-26-oyl-CoA)

InChI=1S/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC48H70N7O19P3S
Average Molecular Weight1174.1
Monoisotopic Molecular Weight1173.36819955
IUPAC Name[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate
Traditional Name[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl (3-{[2-({2-[(6-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate
CAS Registry NumberNot Available
SMILES
CC(CCC(=O)C(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=C1N=CN=C2N)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChI Identifier
InChI=1S/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4
InChI KeyZVFUUGBGZMBUAN-UHFFFAOYSA-J
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent3-oxo-acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside diphosphate
  • Steroidal glycoside
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • 24-oxosteroid
  • Bile acid, alcohol, or derivatives
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • Oxosteroid
  • Steroid
  • Delta-4-steroid
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Pentose phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Purine
  • Imidazopyrimidine
  • Aminopyrimidine
  • Cyclohexenone
  • Fatty amide
  • Imidolactam
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • 1,3-dicarbonyl compound
  • Phosphoric acid ester
  • Pyrimidine
  • Imidazole
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Azole
  • Carboxamide group
  • Secondary alcohol
  • Carbothioic s-ester
  • Ketone
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Cyclic ketone
  • Amino acid or derivatives
  • Oxacycle
  • Sulfenyl compound
  • Azacycle
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Alcohol
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.13ALOGPS
logP0.25ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area409.09 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity277.03 m³·mol⁻¹ChemAxon
Polarizability116.08 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+312.7732859911
AllCCS[M+H-H2O]+313.35132859911
AllCCS[M+Na]+312.0332859911
AllCCS[M+NH4]+312.19932859911
AllCCS[M-H]-284.45532859911
AllCCS[M+Na-2H]-289.83232859911
AllCCS[M+HCOO]-295.62232859911
DeepCCS[M-2H]-324.22430932474
DeepCCS[M+Na]+298.03430932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030377
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available