Hmdb loader

Showing metabocard for 22-hydroxy-3-oxochol-4-en-24-oyl-CoA (HMDB0304090)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:05:44 UTC
Update Date2021-09-24 07:05:45 UTC
HMDB IDHMDB0304090
Secondary Accession NumbersNone
Metabolite Identification
Common Name22-hydroxy-3-oxochol-4-en-24-oyl-CoA
Description 22-hydroxy-3-oxochol-4-en-24-oyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 22-hydroxy-3-oxochol-4-en-24-oyl-coa can be found in a number of food items such as longan, radish, napa cabbage, and rocket salad, which makes 22-hydroxy-3-oxochol-4-en-24-oyl-coa a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304090 (22-hydroxy-3-oxochol-4-en-24-oyl-CoA)


  Mrv1533005141521382D          

 75 81  0  0  0  0            999 V2000
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M  CHG  4  37  -1  39  -1  54  -1  55  -1
M  END
Download

3D MOL for HMDB0304090 (22-hydroxy-3-oxochol-4-en-24-oyl-CoA)

HMDB0304090
     RDKit          3D
22-hydroxy-3-oxochol-4-en-24-oyl-CoA
141147  0  0  0  0  0  0  0  0999 V2000
   -5.7374   -0.1219    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989   -0.5689    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2929   -0.7951   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4688   -1.2191   -1.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639   -1.7152   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3552   -1.8969   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4335   -1.4930   -2.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2267   -2.6119   -3.5930 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -2.9154   -3.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 52  1  0
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  2 56  1  0
 56 57  1  0
 57 58  1  0
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 59 60  1  0
 60 61  1  0
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 62 63  1  0
 63 64  2  0
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 72 73  1  0
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 50 35  1  0
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 11 88  1  0
 14 89  1  0
 14 90  1  0
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 16 93  1  0
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 20 95  1  0
 22 96  1  0
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 22 98  1  0
 23 99  1  0
 23100  1  0
 23101  1  0
 24102  1  0
 24103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 37107  1  0
 39108  1  0
 43109  1  0
 43110  1  0
 45111  1  0
 48112  1  0
 49113  1  0
 50114  1  0
 56115  1  0
 57116  1  0
 57117  1  0
 58118  1  0
 58119  1  0
 59120  1  0
 60121  1  0
 61122  1  0
 61123  1  0
 62124  1  0
 62125  1  0
 64126  1  0
 67127  1  0
 67128  1  0
 68129  1  0
 68130  1  0
 70131  1  0
 70132  1  0
 70133  1  0
 71134  1  0
 72135  1  0
 72136  1  0
 73137  1  0
 73138  1  0
 75139  1  0
 75140  1  0
 75141  1  0
M  CHG  4  28  -1  32  -1  54  -1  55  -1
M  END
Download

3D SDF for HMDB0304090 (22-hydroxy-3-oxochol-4-en-24-oyl-CoA)


  Mrv1533005141521382D          

 75 81  0  0  0  0            999 V2000
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  2 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 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  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 63 69  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 56 74  1  0  0  0  0
 59 74  1  0  0  0  0
 60 71  1  0  0  0  0
M  CHG  4  37  -1  39  -1  54  -1  55  -1
M  END
> <DATABASE_ID>
HMDB0304090

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)CC(=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/C45H70N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4

> <INCHI_KEY>
PWKWOPLMMQRHSP-UHFFFAOYSA-J

> <FORMULA>
C45H66N7O19P3S

> <MOLECULAR_WEIGHT>
1134.04

> <EXACT_MASS>
1133.336899421

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
110.94758181258479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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-[(4-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-3-hydroxypentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy]phosphonate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
-1.670530442812081

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035532644795476

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207410939325603

> <JCHEM_PKA_STRONGEST_BASIC>
4.945899126735286

> <JCHEM_POLAR_SURFACE_AREA>
412.24999999999994

> <JCHEM_REFRACTIVITY>
263.9959000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.81e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304090 (22-hydroxy-3-oxochol-4-en-24-oyl-CoA)

HMDB0304090
     RDKit          3D
22-hydroxy-3-oxochol-4-en-24-oyl-CoA
141147  0  0  0  0  0  0  0  0999 V2000
   -5.7374   -0.1219    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989   -0.5689    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2929   -0.7951   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4688   -1.2191   -1.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639   -1.7152   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3552   -1.8969   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4335   -1.4930   -2.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2267   -2.6119   -3.5930 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615   -2.9154   -3.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -1.6171   -2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -1.8242   -2.4061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -0.6603   -2.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.4778   -2.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -0.8263   -1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    0.5534   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    0.3751   -1.2869 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.3344   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.8779    0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522   -0.4429    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -1.0009    1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -1.4344   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406   -2.8100   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   -1.0357   -2.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -1.5109   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9991   -1.9422    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6825   -1.9886    0.9507 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.2471   -2.9901   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951   -2.4512    2.4993 O   0  0  0  0  0  1  0  0  0  0  0  0
    9.2526   -0.4183    0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938   -0.5106   -0.4461 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.1377    0.8866   -0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1378   -1.1487   -1.9497 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.7439   -1.4499    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8493   -0.6713    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9355   -1.4602    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9639   -0.5687    1.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8170   -0.5782    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8143    0.6890   -0.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3654    0.9604   -1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1394    2.2620   -1.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4488    2.8368   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9642    4.1123   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1441    5.1568   -1.4971 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2891    4.3784    0.5727 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0759    3.4335    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    2.2123    1.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2444    1.8402    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5158   -1.7329   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6782   -2.4910   -0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4582   -2.4895    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4129   -2.9002   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2508   -4.5729   -0.4707 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.2194   -5.0338   -1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7512   -4.9741    0.1976 O   0  0  0  0  0  1  0  0  0  0  0  0
   14.4366   -5.3532    0.4115 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.0290    0.5247    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7020    1.8065    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8913    2.0663   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0655    1.3652    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8956    2.4704    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3753    3.3518    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7637    3.9118    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6800    2.7759    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8210    2.5821   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5946    1.3815    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8487    1.4545    0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9225    0.1325    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4577    0.4265    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2958    1.7433    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2777    1.9277    2.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9478    2.0811    2.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4365    1.0900    3.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9506    0.8804    2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4970    0.4102    1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1046   -0.9276    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -1.0112    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461    0.4294    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462    0.5042    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564   -1.5189    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0521    0.1703   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0086   -0.5431   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -1.1985   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2485   -2.6745   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -3.4418   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -3.5944   -3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686   -0.9870   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -1.0658   -3.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -2.7992   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -1.3775   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -1.3372   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    1.0930   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    1.0884   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    0.8128   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    0.5381   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -1.6718    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452   -3.5179   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -2.8146   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -3.1861    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -1.2304   -2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852   -1.6862   -2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -0.0135   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881   -2.1041   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671   -0.4346   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512    0.2319    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2899   -0.3452   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5227   -1.9090    2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8481   -0.6793    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9007    0.2343   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3443    5.4757   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0589    5.6170   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5332    3.6501    2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1414   -1.3326   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4996   -3.3756   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9471   -3.3435    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6031    0.7044    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5269    2.6663    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7961    1.7564    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7575    1.7969   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0125    3.1852   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6177    0.8341   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1528    3.1163    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7364    4.2547   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3882    2.8454   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0585    4.4625   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6699    0.0653    3.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8464   -1.2019    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4204   -1.7946    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
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  9 10  1  0
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 12 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  2  0
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 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 37 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 52 55  1  0
  2 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  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 50 35  1  0
 74 56  1  0
 47 38  1  0
 74 59  1  0
 47 41  1  0
 71 60  1  0
 69 63  1  0
  1 76  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  0
  3 80  1  0
  4 81  1  0
  5 82  1  0
  5 83  1  0
  9 84  1  0
  9 85  1  0
 10 86  1  0
 10 87  1  0
 11 88  1  0
 14 89  1  0
 14 90  1  0
 15 91  1  0
 15 92  1  0
 16 93  1  0
 19 94  1  0
 20 95  1  0
 22 96  1  0
 22 97  1  0
 22 98  1  0
 23 99  1  0
 23100  1  0
 23101  1  0
 24102  1  0
 24103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 37107  1  0
 39108  1  0
 43109  1  0
 43110  1  0
 45111  1  0
 48112  1  0
 49113  1  0
 50114  1  0
 56115  1  0
 57116  1  0
 57117  1  0
 58118  1  0
 58119  1  0
 59120  1  0
 60121  1  0
 61122  1  0
 61123  1  0
 62124  1  0
 62125  1  0
 64126  1  0
 67127  1  0
 67128  1  0
 68129  1  0
 68130  1  0
 70131  1  0
 70132  1  0
 70133  1  0
 71134  1  0
 72135  1  0
 72136  1  0
 73137  1  0
 73138  1  0
 75139  1  0
 75140  1  0
 75141  1  0
M  CHG  4  28  -1  32  -1  54  -1  55  -1
M  END
Download

PDB for HMDB0304090 (22-hydroxy-3-oxochol-4-en-24-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  O   UNK     0      10.350  -5.705   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.017  -5.705   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      14.351  -3.395   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.018  -3.395   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      18.352  -4.165   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      19.685  -3.395   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.685  -1.855   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.019  -4.165   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.353  -3.395   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      23.686  -4.165   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      25.020  -3.395   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.020  -1.855   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      26.354  -4.165   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.354  -5.705   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.687  -3.395   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.917  -2.061   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.457  -4.728   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.021  -2.625   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      30.355  -3.395   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      31.689  -2.625   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      32.459  -3.958   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      33.022  -1.855   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      34.356  -2.625   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      33.586  -3.958   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      35.690  -3.395   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      37.023  -2.625   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.357  -3.395   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      39.764  -2.768   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      40.084  -1.262   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      41.549  -0.786   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      42.024  -2.251   0.000  0.00  0.00           O-1
HETATM   38  O   UNK     0      41.073   0.679   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      43.013  -0.310   0.000  0.00  0.00           O-1
HETATM   40  C   UNK     0      40.794  -3.913   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      42.326  -3.752   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      40.024  -5.246   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      38.518  -4.926   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      40.651  -6.653   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      39.881  -7.987   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.911  -9.131   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      40.435 -10.596   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      41.466 -11.741   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      38.929 -10.916   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      37.898  -9.772   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      38.374  -8.307   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      42.318  -8.505   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      42.157  -6.974   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      35.126  -1.291   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0      30.919  -1.291   0.000  0.00  0.00           O-1
HETATM   56  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   55                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31   54                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   43                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   34   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42   33                                                       
CONECT   44   42   45   53                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   45                                                       
CONECT   52   46   53                                                       
CONECT   53   52   44                                                       
CONECT   54   29                                                            
CONECT   55   26                                                            
CONECT   56    2   57   74                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   74                                                  
CONECT   60   59   61   71                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   69                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   63   71                                             
CONECT   70   69                                                            
CONECT   71   69   72   60                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   56   59                                             
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  162    0
END
Download

3D PDB for HMDB0304090 (22-hydroxy-3-oxochol-4-en-24-oyl-CoA)

COMPND    HMDB0304090
HETATM    1  C1  UNL     1      -5.737  -0.122   1.216  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.199  -0.569   0.974  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.293  -0.795  -0.487  1.00  0.00           C  
HETATM    4  O1  UNL     1      -8.469  -1.219  -1.014  1.00  0.00           O  
HETATM    5  C4  UNL     1      -6.164  -1.715  -0.998  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.355  -1.897  -2.467  1.00  0.00           C  
HETATM    7  O2  UNL     1      -7.434  -1.493  -2.947  1.00  0.00           O  
HETATM    8  S1  UNL     1      -5.227  -2.612  -3.593  1.00  0.00           S  
HETATM    9  C6  UNL     1      -3.561  -2.915  -3.014  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.840  -1.617  -2.792  1.00  0.00           C  
HETATM   11  N1  UNL     1      -1.433  -1.824  -2.406  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.676  -0.660  -2.154  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.169   0.478  -2.245  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.774  -0.826  -1.773  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.401   0.553  -1.597  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.796   0.375  -1.287  1.00  0.00           N  
HETATM   17  C11 UNL     1       3.290  -0.334  -0.159  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.530  -0.878   0.681  1.00  0.00           O  
HETATM   19  C12 UNL     1       4.752  -0.443   0.045  1.00  0.00           C  
HETATM   20  O5  UNL     1       4.990  -1.001   1.326  1.00  0.00           O  
HETATM   21  C13 UNL     1       5.336  -1.434  -0.926  1.00  0.00           C  
HETATM   22  C14 UNL     1       4.741  -2.810  -0.747  1.00  0.00           C  
HETATM   23  C15 UNL     1       5.233  -1.036  -2.369  1.00  0.00           C  
HETATM   24  C16 UNL     1       6.827  -1.511  -0.613  1.00  0.00           C  
HETATM   25  O6  UNL     1       6.999  -1.942   0.697  1.00  0.00           O  
HETATM   26  P1  UNL     1       8.683  -1.989   0.951  1.00  0.00           P  
HETATM   27  O7  UNL     1       9.247  -2.990  -0.031  1.00  0.00           O  
HETATM   28  O8  UNL     1       9.095  -2.451   2.499  1.00  0.00           O1-
HETATM   29  O9  UNL     1       9.253  -0.418   0.593  1.00  0.00           O  
HETATM   30  P2  UNL     1      10.594  -0.511  -0.446  1.00  0.00           P  
HETATM   31  O10 UNL     1      11.138   0.887  -0.623  1.00  0.00           O  
HETATM   32  O11 UNL     1      10.138  -1.149  -1.950  1.00  0.00           O1-
HETATM   33  O12 UNL     1      11.744  -1.450   0.314  1.00  0.00           O  
HETATM   34  C17 UNL     1      12.849  -0.671   0.635  1.00  0.00           C  
HETATM   35  C18 UNL     1      13.936  -1.460   1.338  1.00  0.00           C  
HETATM   36  O13 UNL     1      14.964  -0.569   1.596  1.00  0.00           O  
HETATM   37  C19 UNL     1      15.817  -0.578   0.521  1.00  0.00           C  
HETATM   38  N3  UNL     1      15.814   0.689  -0.198  1.00  0.00           N  
HETATM   39  C20 UNL     1      16.365   0.960  -1.395  1.00  0.00           C  
HETATM   40  N4  UNL     1      16.139   2.262  -1.711  1.00  0.00           N  
HETATM   41  C21 UNL     1      15.449   2.837  -0.736  1.00  0.00           C  
HETATM   42  C22 UNL     1      14.964   4.112  -0.551  1.00  0.00           C  
HETATM   43  N5  UNL     1      15.144   5.157  -1.497  1.00  0.00           N  
HETATM   44  N6  UNL     1      14.289   4.378   0.573  1.00  0.00           N  
HETATM   45  C23 UNL     1      14.076   3.434   1.515  1.00  0.00           C  
HETATM   46  N7  UNL     1      14.555   2.212   1.309  1.00  0.00           N  
HETATM   47  C24 UNL     1      15.244   1.840   0.220  1.00  0.00           C  
HETATM   48  C25 UNL     1      15.516  -1.733  -0.368  1.00  0.00           C  
HETATM   49  O14 UNL     1      16.678  -2.491  -0.538  1.00  0.00           O  
HETATM   50  C26 UNL     1      14.458  -2.490   0.392  1.00  0.00           C  
HETATM   51  O15 UNL     1      13.413  -2.900  -0.434  1.00  0.00           O  
HETATM   52  P3  UNL     1      13.251  -4.573  -0.471  1.00  0.00           P  
HETATM   53  O16 UNL     1      13.219  -5.034  -1.931  1.00  0.00           O  
HETATM   54  O17 UNL     1      11.751  -4.974   0.198  1.00  0.00           O1-
HETATM   55  O18 UNL     1      14.437  -5.353   0.411  1.00  0.00           O1-
HETATM   56  C27 UNL     1      -8.029   0.525   1.524  1.00  0.00           C  
HETATM   57  C28 UNL     1      -7.702   1.807   0.777  1.00  0.00           C  
HETATM   58  C29 UNL     1      -8.891   2.066  -0.109  1.00  0.00           C  
HETATM   59  C30 UNL     1     -10.066   1.365   0.562  1.00  0.00           C  
HETATM   60  C31 UNL     1     -10.896   2.470   1.132  1.00  0.00           C  
HETATM   61  C32 UNL     1     -11.375   3.352   0.007  1.00  0.00           C  
HETATM   62  C33 UNL     1     -12.764   3.912   0.313  1.00  0.00           C  
HETATM   63  C34 UNL     1     -13.680   2.776   0.519  1.00  0.00           C  
HETATM   64  C35 UNL     1     -14.821   2.582  -0.114  1.00  0.00           C  
HETATM   65  C36 UNL     1     -15.595   1.382   0.234  1.00  0.00           C  
HETATM   66  O19 UNL     1     -16.849   1.454   0.150  1.00  0.00           O  
HETATM   67  C37 UNL     1     -14.923   0.133   0.665  1.00  0.00           C  
HETATM   68  C38 UNL     1     -13.458   0.427   0.886  1.00  0.00           C  
HETATM   69  C39 UNL     1     -13.296   1.743   1.534  1.00  0.00           C  
HETATM   70  C40 UNL     1     -14.278   1.928   2.687  1.00  0.00           C  
HETATM   71  C41 UNL     1     -11.948   2.081   2.084  1.00  0.00           C  
HETATM   72  C42 UNL     1     -11.436   1.090   3.085  1.00  0.00           C  
HETATM   73  C43 UNL     1      -9.951   0.880   2.980  1.00  0.00           C  
HETATM   74  C44 UNL     1      -9.497   0.410   1.586  1.00  0.00           C  
HETATM   75  C45 UNL     1     -10.105  -0.928   1.407  1.00  0.00           C  
HETATM   76  H1  UNL     1      -5.104  -1.011   1.468  1.00  0.00           H  
HETATM   77  H2  UNL     1      -5.346   0.429   0.357  1.00  0.00           H  
HETATM   78  H3  UNL     1      -5.746   0.504   2.129  1.00  0.00           H  
HETATM   79  H4  UNL     1      -7.256  -1.519   1.574  1.00  0.00           H  
HETATM   80  H5  UNL     1      -7.052   0.170  -1.065  1.00  0.00           H  
HETATM   81  H6  UNL     1      -9.009  -0.543  -1.490  1.00  0.00           H  
HETATM   82  H7  UNL     1      -5.221  -1.199  -0.798  1.00  0.00           H  
HETATM   83  H8  UNL     1      -6.249  -2.675  -0.476  1.00  0.00           H  
HETATM   84  H9  UNL     1      -3.575  -3.442  -2.018  1.00  0.00           H  
HETATM   85  H10 UNL     1      -2.990  -3.594  -3.677  1.00  0.00           H  
HETATM   86  H11 UNL     1      -3.269  -0.987  -2.002  1.00  0.00           H  
HETATM   87  H12 UNL     1      -2.868  -1.066  -3.741  1.00  0.00           H  
HETATM   88  H13 UNL     1      -1.084  -2.799  -2.341  1.00  0.00           H  
HETATM   89  H14 UNL     1       0.803  -1.378  -0.825  1.00  0.00           H  
HETATM   90  H15 UNL     1       1.257  -1.337  -2.624  1.00  0.00           H  
HETATM   91  H16 UNL     1       0.859   1.093  -0.781  1.00  0.00           H  
HETATM   92  H17 UNL     1       1.276   1.088  -2.571  1.00  0.00           H  
HETATM   93  H18 UNL     1       3.487   0.813  -1.944  1.00  0.00           H  
HETATM   94  H19 UNL     1       5.257   0.538  -0.019  1.00  0.00           H  
HETATM   95  H20 UNL     1       4.299  -1.672   1.561  1.00  0.00           H  
HETATM   96  H21 UNL     1       5.245  -3.518  -1.432  1.00  0.00           H  
HETATM   97  H22 UNL     1       3.653  -2.815  -0.904  1.00  0.00           H  
HETATM   98  H23 UNL     1       4.901  -3.186   0.286  1.00  0.00           H  
HETATM   99  H24 UNL     1       4.264  -1.230  -2.839  1.00  0.00           H  
HETATM  100  H25 UNL     1       5.985  -1.686  -2.915  1.00  0.00           H  
HETATM  101  H26 UNL     1       5.626  -0.013  -2.488  1.00  0.00           H  
HETATM  102  H27 UNL     1       7.388  -2.104  -1.342  1.00  0.00           H  
HETATM  103  H28 UNL     1       7.167  -0.435  -0.660  1.00  0.00           H  
HETATM  104  H29 UNL     1      12.551   0.232   1.209  1.00  0.00           H  
HETATM  105  H30 UNL     1      13.290  -0.345  -0.345  1.00  0.00           H  
HETATM  106  H31 UNL     1      13.523  -1.909   2.288  1.00  0.00           H  
HETATM  107  H32 UNL     1      16.848  -0.679   0.931  1.00  0.00           H  
HETATM  108  H33 UNL     1      16.901   0.234  -1.987  1.00  0.00           H  
HETATM  109  H34 UNL     1      14.344   5.476  -2.085  1.00  0.00           H  
HETATM  110  H35 UNL     1      16.059   5.617  -1.621  1.00  0.00           H  
HETATM  111  H36 UNL     1      13.533   3.650   2.420  1.00  0.00           H  
HETATM  112  H37 UNL     1      15.141  -1.333  -1.331  1.00  0.00           H  
HETATM  113  H38 UNL     1      16.500  -3.376  -0.131  1.00  0.00           H  
HETATM  114  H39 UNL     1      14.947  -3.343   0.910  1.00  0.00           H  
HETATM  115  H40 UNL     1      -7.603   0.704   2.565  1.00  0.00           H  
HETATM  116  H41 UNL     1      -7.527   2.666   1.489  1.00  0.00           H  
HETATM  117  H42 UNL     1      -6.796   1.756   0.161  1.00  0.00           H  
HETATM  118  H43 UNL     1      -8.757   1.797  -1.167  1.00  0.00           H  
HETATM  119  H44 UNL     1      -9.012   3.185  -0.126  1.00  0.00           H  
HETATM  120  H45 UNL     1     -10.618   0.834  -0.232  1.00  0.00           H  
HETATM  121  H46 UNL     1     -10.153   3.116   1.702  1.00  0.00           H  
HETATM  122  H47 UNL     1     -10.736   4.255  -0.144  1.00  0.00           H  
HETATM  123  H48 UNL     1     -11.388   2.845  -0.983  1.00  0.00           H  
HETATM  124  H49 UNL     1     -12.669   4.592   1.163  1.00  0.00           H  
HETATM  125  H50 UNL     1     -13.058   4.462  -0.590  1.00  0.00           H  
HETATM  126  H51 UNL     1     -15.129   3.297  -0.843  1.00  0.00           H  
HETATM  127  H52 UNL     1     -15.415  -0.367   1.527  1.00  0.00           H  
HETATM  128  H53 UNL     1     -14.975  -0.541  -0.247  1.00  0.00           H  
HETATM  129  H54 UNL     1     -12.944  -0.427   1.376  1.00  0.00           H  
HETATM  130  H55 UNL     1     -13.018   0.528  -0.160  1.00  0.00           H  
HETATM  131  H56 UNL     1     -14.541   3.001   2.814  1.00  0.00           H  
HETATM  132  H57 UNL     1     -15.152   1.270   2.634  1.00  0.00           H  
HETATM  133  H58 UNL     1     -13.742   1.657   3.646  1.00  0.00           H  
HETATM  134  H59 UNL     1     -12.152   3.028   2.694  1.00  0.00           H  
HETATM  135  H60 UNL     1     -11.567   1.449   4.156  1.00  0.00           H  
HETATM  136  H61 UNL     1     -12.051   0.187   3.048  1.00  0.00           H  
HETATM  137  H62 UNL     1      -9.449   1.818   3.274  1.00  0.00           H  
HETATM  138  H63 UNL     1      -9.670   0.065   3.663  1.00  0.00           H  
HETATM  139  H64 UNL     1     -10.846  -1.202   2.227  1.00  0.00           H  
HETATM  140  H65 UNL     1     -10.719  -1.024   0.487  1.00  0.00           H  
HETATM  141  H66 UNL     1      -9.420  -1.795   1.433  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   56   79
CONECT    3    4    5   80
CONECT    4   81
CONECT    5    6   82   83
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   84   85
CONECT   10   11   86   87
CONECT   11   12   88
CONECT   12   13   13   14
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   93
CONECT   17   18   18   19
CONECT   19   20   21   94
CONECT   20   95
CONECT   21   22   23   24
CONECT   22   96   97   98
CONECT   23   99  100  101
CONECT   24   25  102  103
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   33   34
CONECT   34   35  104  105
CONECT   35   36   50  106
CONECT   36   37
CONECT   37   38   48  107
CONECT   38   39   47
CONECT   39   40   40  108
CONECT   40   41
CONECT   41   42   42   47
CONECT   42   43   44
CONECT   43  109  110
CONECT   44   45   45
CONECT   45   46  111
CONECT   46   47   47
CONECT   48   49   50  112
CONECT   49  113
CONECT   50   51  114
CONECT   51   52
CONECT   52   53   53   54   55
CONECT   56   57   74  115
CONECT   57   58  116  117
CONECT   58   59  118  119
CONECT   59   60   74  120
CONECT   60   61   71  121
CONECT   61   62  122  123
CONECT   62   63  124  125
CONECT   63   64   64   69
CONECT   64   65  126
CONECT   65   66   66   67
CONECT   67   68  127  128
CONECT   68   69  129  130
CONECT   69   70   71
CONECT   70  131  132  133
CONECT   71   72  134
CONECT   72   73  135  136
CONECT   73   74  137  138
CONECT   74   75
CONECT   75  139  140  141
END
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SMILES for HMDB0304090 (22-hydroxy-3-oxochol-4-en-24-oyl-CoA)

CC(C(O)CC(=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 HMDB0304090 (22-hydroxy-3-oxochol-4-en-24-oyl-CoA)

InChI=1S/C45H70N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC45H66N7O19P3S
Average Molecular Weight1134.04
Monoisotopic Molecular Weight1133.336899421
IUPAC Name[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl [(3-{[2-({2-[(4-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-3-hydroxypentanoyl)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-[(4-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-3-hydroxypentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxyphosphonate
CAS Registry NumberNot Available
SMILES
CC(C(O)CC(=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/C45H70N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4
InChI KeyPWKWOPLMMQRHSP-UHFFFAOYSA-J
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent3-hydroxyacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Steroidal glycoside
  • Monohydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • 22-hydroxysteroid
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • Oxosteroid
  • Hydroxysteroid
  • Steroid
  • Delta-4-steroid
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Beta amino acid or derivatives
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • 6-aminopurine
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Cyclohexenone
  • N-acyl-amine
  • Fatty amide
  • Monosaccharide
  • Alkyl phosphate
  • Pyrimidine
  • Phosphoric acid ester
  • Imidolactam
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Amino acid or derivatives
  • Carboxamide group
  • Carbothioic s-ester
  • Cyclic ketone
  • Thiocarboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Ketone
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Oxacycle
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Organic oxide
  • Primary amine
  • 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
logP2.3ALOGPS
logP-1.7ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area412.25 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity264 m³·mol⁻¹ChemAxon
Polarizability110.95 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]+300.7732859911
AllCCS[M+H-H2O]+301.48432859911
AllCCS[M+Na]+299.86532859911
AllCCS[M+NH4]+300.07232859911
AllCCS[M-H]-285.84232859911
AllCCS[M+Na-2H]-291.2332859911
AllCCS[M+HCOO]-297.0632859911
DeepCCS[M-2H]-322.38530932474
DeepCCS[M+Na]+295.85530932474

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 IDFDB030366
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound157010151
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