Showing metabocard for 3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA (MMDBc0029685)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:37:31 UTC
Update Date2024-04-30 19:40:39 UTC
Metabolite IDMMDBc0029685
Metabolite Identification
Common Name3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
DescriptionTrans-octadec-2-enoyl-CoA is a member of the chemical class known as Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb71717bc8>


  Mrv0541 02231219232D          

 79 85  0  0  1  0            999 V2000
   21.9791  -15.8878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.8907   -5.1167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7694  -22.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007fdb71717bc8>

HMDB0002159
     RDKit          3D
3a,7a-Dihydroxy-5b-cholestanoyl-CoA
158164  0  0  0  0  0  0  0  0999 V2000
   -4.1290   -3.4812   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -1.9549   -2.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428   -1.2057   -3.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2930   -1.3331   -3.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1607   -0.8594   -2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103    0.5634   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1865    1.4040   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5496    1.2741   -2.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4676    2.7907   -2.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0559    2.8499   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2477    2.0062   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9920    1.4940    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2230    0.7501   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8773   -0.2834   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5560    2.1058    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0342   -0.2989    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -1.5383   -0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5806   -0.1560    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5416    0.0164   -0.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4982    0.9637    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6830    0.5505   -0.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7755    1.3255    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8661    2.6558    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0720    2.9786    0.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7389    1.7913    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0158    1.6242    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7918    2.7078    1.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4187    0.3152    1.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6323   -0.6656    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3926   -0.4563    0.5833 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9440    0.8228    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7130   -0.9004   -0.0682 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5898   -1.6719   -0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2521   -1.2993   -0.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2261   -1.6975   -1.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007fdb71717bc8>


  Mrv0541 02231219232D          

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   26.5128  -10.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0813  -11.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7392   -7.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3023   -6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5676  -22.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
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 73 77  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029685

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26?,27?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1

> <INCHI_KEY>
SBYLHTNKEWSLBA-CPRJDYHCSA-N

> <FORMULA>
C48H80N7O19P3S

> <MOLECULAR_WEIGHT>
1184.171

> <EXACT_MASS>
1183.444253639

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
117.46320348956374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
-1.6064360236330166

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
404.08999999999986

> <JCHEM_REFRACTIVITY>
282.6146

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fdb71717bc8>

HMDB0002159
     RDKit          3D
3a,7a-Dihydroxy-5b-cholestanoyl-CoA
158164  0  0  0  0  0  0  0  0999 V2000
   -4.1290   -3.4812   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629   -1.9549   -2.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428   -1.2057   -3.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2930   -1.3331   -3.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1607   -0.8594   -2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103    0.5634   -2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1865    1.4040   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5496    1.2741   -2.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4676    2.7907   -2.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0559    2.8499   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2477    2.0062   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9920    1.4940    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2230    0.7501   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8773   -0.2834   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4057   -0.3338   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9473    1.0325   -2.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8089    1.3942   -3.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1479    0.3490    0.6645 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6277    1.6481    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3772   -0.2722    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2404   -0.9800    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5003   -1.9412    1.9789 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.8988   -3.2774    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9987   -1.8916    1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4882   -0.4498    1.7676 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0179   -0.5299    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4014    0.8420    1.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0520    0.6117    1.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -1.5669   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655   -1.2837   -0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   -1.4702   -0.1828 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -0.7778    1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.6588    1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    1.5197    0.7627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.7061    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    1.0719    2.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    2.5382    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    2.1058    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    0.9629    1.4280 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -0.2712    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -1.3545    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342   -0.2989    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -1.5383   -0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -0.0863    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -1.1548    2.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    1.2228    2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    0.1548    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253   -0.8285    0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5106   -0.2124    0.1226 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.3923    1.1630   -0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245   -1.2276   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3044   -0.1305    1.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5043   -1.3280    1.7467 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.1893   -1.2349    3.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8395   -2.8788    1.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6274   -1.0761    0.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806   -0.1560    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5416    0.0164   -0.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4982    0.9637    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6830    0.5505   -0.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7755    1.3255    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8661    2.6558    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0720    2.9786    0.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7389    1.7913    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0158    1.6242    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7918    2.7078    1.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4187    0.3152    1.5240 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6323   -0.6656    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3926   -0.4563    0.5833 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9440    0.8228    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7130   -0.9004   -0.0682 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5898   -1.6719   -0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2521   -1.2993   -0.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2261   -1.6975   -1.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7817   -3.2904   -1.9111 P   0  0  0  0  0  5  0  0  0  0  0  0
   14.7314   -4.2514   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2050   -3.5591   -1.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8525   -3.6502   -3.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565   -3.8246   -3.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492   -3.8068   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -3.9372   -1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -1.7995   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   -0.1639   -3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -1.5968   -4.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5266   -2.4251   -3.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6778   -0.8281   -4.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2092   -1.2893   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257   -1.4075   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7327    0.5526   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089    1.9128   -2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    0.7928   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559    2.1712   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3895    1.2800   -3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0504    3.3882   -2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4459    3.1543   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3606    2.6026   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3011    3.9463   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9852    2.7398   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5123    2.4244    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7933    1.5718   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4487   -0.1489   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1029   -1.3215   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4243   -0.9436   -2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8596   -0.8762   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9146    0.4574   -4.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2274    2.1293   -4.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7554    1.8242   -3.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5632    2.4778    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.7432   -1.6685    3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6691   -2.4867    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5596   -2.3523    2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7411   -0.0405    2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6413   -1.3468    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6136   -0.7498    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5882    1.4129    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7924   -0.3399    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -1.3468    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -0.8475    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386    0.8319    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652    1.0282    2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    1.9838   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    2.5645    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    3.6183    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    2.0912    3.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    3.0326    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    0.3124    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    0.4672   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -1.4390   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318   -1.1345    3.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -0.9176    3.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -2.1323    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    2.0430    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    1.0544    3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    1.4938    2.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0135    0.4459    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307    1.0992    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9111   -0.7774   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1910   -3.3387    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    0.7835    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1568   -0.6797    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0046    0.3467   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5943    0.6073   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0971    3.3799   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3711    2.6870    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7510    3.5723    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9378   -1.7236    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8681   -0.9510    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6717   -2.5402   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9056   -2.0605    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2535   -3.5697   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8125   -3.6530   -3.8398 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
  4  5  1  0
  5  6  1  0
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 15 16  1  0
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 22 23  1  0
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 24 25  1  0
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 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
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 42 44  1  0
 44 45  1  0
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 53 56  1  0
 56 57  1  0
 57 58  1  0
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 59 60  1  0
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 61 62  1  0
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 16  8  1  0
 25 18  1  0
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 66152  1  0
 68153  1  0
 71154  1  1
 72155  1  0
 73156  1  1
 77157  1  0
 78158  1  0
M  END
Download

PDB for #<Metabolite:0x00007fdb71717bc8>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      41.028 -29.657   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      59.529  -9.551   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      55.404 -15.723   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      53.418 -17.505   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      33.170 -41.603   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      24.830 -41.635   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      41.578 -32.267   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      43.970 -24.948   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      60.039 -14.657   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      58.757 -10.884   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      62.089 -11.240   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      56.911 -15.406   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      47.941 -21.385   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      51.505 -23.360   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      58.197  -8.779   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      60.302  -8.219   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      52.940 -18.969   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      53.897 -16.041   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      60.862 -10.324   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      55.086 -14.217   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      55.721 -17.230   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      54.882 -17.983   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      51.955 -17.026   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      44.520 -27.558   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      48.491 -23.995   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      62.779 -14.518   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      64.616 -16.183   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      64.431 -12.249   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      67.039 -12.812   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      67.854 -15.352   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      33.136 -38.475   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.136 -36.935   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.802 -39.245   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.469 -38.475   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.067 -39.255   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.593 -36.465   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.055 -40.859   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.802 -36.165   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.469 -36.935   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.593 -38.944   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.827 -40.849   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      35.492 -37.705   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.444 -41.661   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.640 -38.387   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.136 -35.395   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.072 -35.001   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.614 -41.706   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.079 -37.715   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.180 -39.199   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.167 -40.870   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.578 -34.684   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      34.043 -33.855   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.057 -33.220   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      38.564 -32.902   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      39.042 -31.439   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.014 -30.292   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      40.549 -31.121   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      42.535 -29.340   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      43.013 -27.876   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      44.998 -26.095   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      46.505 -25.777   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      46.984 -24.313   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      59.525 -12.219   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      61.056 -12.382   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      58.896 -13.624   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      61.374 -13.889   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      48.969 -22.532   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      57.389 -13.942   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      50.476 -22.214   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      64.106 -13.754   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      50.954 -20.750   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      63.094 -16.016   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      65.247 -14.788   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      51.433 -19.286   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      49.491 -20.272   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      52.418 -21.228   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      66.713 -14.317   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      65.898 -11.778   0.000  0.00  0.00           C+0
HETATM   79  H   UNK     0      29.060 -42.091   0.000  0.00  0.00           H+0
CONECT    1   57   58                                                       
CONECT    2   10   15   16   19                                             
CONECT    3   12   18   20   21                                             
CONECT    4   17   18   22   23                                             
CONECT    5   41                                                            
CONECT    6   50                                                            
CONECT    7   57                                                            
CONECT    8   60                                                            
CONECT    9   65   66                                                       
CONECT   10    2   63                                                       
CONECT   11   64                                                            
CONECT   12    3   68                                                       
CONECT   13   67                                                            
CONECT   14   69                                                            
CONECT   15    2                                                            
CONECT   16    2                                                            
CONECT   17    4   74                                                       
CONECT   18    3    4                                                       
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24   59   60                                                       
CONECT   25   62   67                                                       
CONECT   26   66   70   72                                                  
CONECT   27   72   73                                                       
CONECT   28   70   78                                                       
CONECT   29   77   78                                                       
CONECT   30   77                                                            
CONECT   31   32   33   40                                                  
CONECT   32   31   36   38   45                                             
CONECT   33   31   34   41                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   37   44   48                                             
CONECT   36   32   42   46                                                  
CONECT   37   35   43   47   79                                             
CONECT   38   32   39                                                       
CONECT   39   34   38                                                       
CONECT   40   31   42                                                       
CONECT   41    5   33   43                                                  
CONECT   42   36   40                                                       
CONECT   43   37   41                                                       
CONECT   44   35   49                                                       
CONECT   45   32                                                            
CONECT   46   36   51   52                                                  
CONECT   47   37   50                                                       
CONECT   48   35                                                            
CONECT   49   44   50                                                       
CONECT   50    6   47   49                                                  
CONECT   51   46   53                                                       
CONECT   52   46                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57    1    7   55                                                  
CONECT   58    1   59                                                       
CONECT   59   24   58                                                       
CONECT   60    8   24   61                                                  
CONECT   61   60   62                                                       
CONECT   62   25   61                                                       
CONECT   63   10   64   65                                                  
CONECT   64   11   63   66                                                  
CONECT   65    9   63   68                                                  
CONECT   66    9   26   64                                                  
CONECT   67   13   25   69                                                  
CONECT   68   12   65                                                       
CONECT   69   14   67   71                                                  
CONECT   70   26   28   73                                                  
CONECT   71   69   74   75   76                                             
CONECT   72   26   27                                                       
CONECT   73   27   70   77                                                  
CONECT   74   17   71                                                       
CONECT   75   71                                                            
CONECT   76   71                                                            
CONECT   77   29   30   73                                                  
CONECT   78   28   29                                                       
CONECT   79   37                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  170    0
END
Download

3D PDB for #<Metabolite:0x00007fdb71717bc8>

COMPND    HMDB0002159
HETATM    1  C1  UNL     1      -4.129  -3.481  -2.596  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.963  -1.955  -2.437  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.843  -1.206  -3.357  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.293  -1.333  -3.302  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.161  -0.859  -2.226  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.410   0.563  -2.003  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.186   1.404  -1.843  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.550   1.274  -2.637  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.468   2.791  -2.263  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.056   2.850  -0.842  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.248   2.006  -1.033  1.00  0.00           C  
HETATM   12  C12 UNL     1     -10.992   1.494   0.113  1.00  0.00           C  
HETATM   13  C13 UNL     1     -12.223   0.750  -0.445  1.00  0.00           C  
HETATM   14  C14 UNL     1     -11.877  -0.283  -1.433  1.00  0.00           C  
HETATM   15  C15 UNL     1     -10.406  -0.334  -1.853  1.00  0.00           C  
HETATM   16  C16 UNL     1      -9.947   1.032  -2.182  1.00  0.00           C  
HETATM   17  C17 UNL     1     -10.809   1.394  -3.425  1.00  0.00           C  
HETATM   18  C18 UNL     1     -13.148   0.349   0.664  1.00  0.00           C  
HETATM   19  C19 UNL     1     -13.628   1.648   1.338  1.00  0.00           C  
HETATM   20  C20 UNL     1     -14.377  -0.272   0.094  1.00  0.00           C  
HETATM   21  C21 UNL     1     -15.240  -0.980   1.108  1.00  0.00           C  
HETATM   22  C22 UNL     1     -14.500  -1.941   1.979  1.00  0.00           C  
HETATM   23  O1  UNL     1     -14.899  -3.277   1.742  1.00  0.00           O  
HETATM   24  C23 UNL     1     -12.999  -1.892   1.803  1.00  0.00           C  
HETATM   25  C24 UNL     1     -12.488  -0.450   1.768  1.00  0.00           C  
HETATM   26  C25 UNL     1     -11.018  -0.530   1.638  1.00  0.00           C  
HETATM   27  C26 UNL     1     -10.401   0.842   1.274  1.00  0.00           C  
HETATM   28  O2  UNL     1      -9.052   0.612   1.354  1.00  0.00           O  
HETATM   29  C27 UNL     1      -3.865  -1.567  -1.043  1.00  0.00           C  
HETATM   30  O3  UNL     1      -4.765  -1.284  -0.317  1.00  0.00           O  
HETATM   31  S1  UNL     1      -2.231  -1.470  -0.183  1.00  0.00           S  
HETATM   32  C28 UNL     1      -2.572  -0.778   1.481  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.014   0.659   1.328  1.00  0.00           C  
HETATM   34  N1  UNL     1      -1.981   1.520   0.763  1.00  0.00           N  
HETATM   35  C30 UNL     1      -0.839   1.706   1.549  1.00  0.00           C  
HETATM   36  O4  UNL     1      -0.834   1.072   2.676  1.00  0.00           O  
HETATM   37  C31 UNL     1       0.304   2.538   1.212  1.00  0.00           C  
HETATM   38  C32 UNL     1       1.556   2.106   1.903  1.00  0.00           C  
HETATM   39  N2  UNL     1       2.154   0.963   1.428  1.00  0.00           N  
HETATM   40  C33 UNL     1       2.551  -0.271   0.982  1.00  0.00           C  
HETATM   41  O5  UNL     1       1.987  -1.355   0.840  1.00  0.00           O  
HETATM   42  C34 UNL     1       4.034  -0.299   0.548  1.00  0.00           C  
HETATM   43  O6  UNL     1       4.304  -1.538  -0.006  1.00  0.00           O  
HETATM   44  C35 UNL     1       4.952  -0.086   1.698  1.00  0.00           C  
HETATM   45  C36 UNL     1       4.829  -1.155   2.754  1.00  0.00           C  
HETATM   46  C37 UNL     1       4.584   1.223   2.447  1.00  0.00           C  
HETATM   47  C38 UNL     1       6.346   0.155   1.221  1.00  0.00           C  
HETATM   48  O7  UNL     1       6.925  -0.828   0.467  1.00  0.00           O  
HETATM   49  P1  UNL     1       8.511  -0.212   0.123  1.00  0.00           P  
HETATM   50  O8  UNL     1       8.392   1.163  -0.468  1.00  0.00           O  
HETATM   51  O9  UNL     1       9.325  -1.228  -0.914  1.00  0.00           O  
HETATM   52  O10 UNL     1       9.304  -0.131   1.638  1.00  0.00           O  
HETATM   53  P2  UNL     1      10.504  -1.328   1.747  1.00  0.00           P  
HETATM   54  O11 UNL     1      11.189  -1.235   3.074  1.00  0.00           O  
HETATM   55  O12 UNL     1       9.839  -2.879   1.589  1.00  0.00           O  
HETATM   56  O13 UNL     1      11.627  -1.076   0.514  1.00  0.00           O  
HETATM   57  C39 UNL     1      12.581  -0.156   0.935  1.00  0.00           C  
HETATM   58  C40 UNL     1      13.542   0.016  -0.231  1.00  0.00           C  
HETATM   59  O14 UNL     1      14.498   0.964   0.154  1.00  0.00           O  
HETATM   60  C41 UNL     1      15.683   0.550  -0.491  1.00  0.00           C  
HETATM   61  N3  UNL     1      16.776   1.325   0.032  1.00  0.00           N  
HETATM   62  C42 UNL     1      16.866   2.656   0.179  1.00  0.00           C  
HETATM   63  N4  UNL     1      18.072   2.979   0.731  1.00  0.00           N  
HETATM   64  C43 UNL     1      18.739   1.791   0.929  1.00  0.00           C  
HETATM   65  C44 UNL     1      20.016   1.624   1.462  1.00  0.00           C  
HETATM   66  N5  UNL     1      20.792   2.708   1.865  1.00  0.00           N  
HETATM   67  N6  UNL     1      20.419   0.315   1.524  1.00  0.00           N  
HETATM   68  C45 UNL     1      19.632  -0.666   1.099  1.00  0.00           C  
HETATM   69  N7  UNL     1      18.393  -0.456   0.583  1.00  0.00           N  
HETATM   70  C46 UNL     1      17.944   0.823   0.503  1.00  0.00           C  
HETATM   71  C47 UNL     1      15.713  -0.900  -0.068  1.00  0.00           C  
HETATM   72  O15 UNL     1      16.590  -1.672  -0.797  1.00  0.00           O  
HETATM   73  C48 UNL     1      14.252  -1.299  -0.388  1.00  0.00           C  
HETATM   74  O16 UNL     1      14.226  -1.697  -1.696  1.00  0.00           O  
HETATM   75  P3  UNL     1      13.782  -3.290  -1.911  1.00  0.00           P  
HETATM   76  O17 UNL     1      14.731  -4.251  -1.207  1.00  0.00           O  
HETATM   77  O18 UNL     1      12.205  -3.559  -1.345  1.00  0.00           O  
HETATM   78  O19 UNL     1      13.853  -3.650  -3.549  1.00  0.00           O  
HETATM   79  H1  UNL     1      -3.857  -3.825  -3.607  1.00  0.00           H  
HETATM   80  H2  UNL     1      -5.149  -3.807  -2.388  1.00  0.00           H  
HETATM   81  H3  UNL     1      -3.369  -3.937  -1.918  1.00  0.00           H  
HETATM   82  H4  UNL     1      -2.904  -1.800  -2.856  1.00  0.00           H  
HETATM   83  H5  UNL     1      -4.417  -0.164  -3.466  1.00  0.00           H  
HETATM   84  H6  UNL     1      -4.576  -1.597  -4.429  1.00  0.00           H  
HETATM   85  H7  UNL     1      -6.527  -2.425  -3.560  1.00  0.00           H  
HETATM   86  H8  UNL     1      -6.678  -0.828  -4.264  1.00  0.00           H  
HETATM   87  H9  UNL     1      -8.209  -1.289  -2.604  1.00  0.00           H  
HETATM   88  H10 UNL     1      -7.126  -1.408  -1.265  1.00  0.00           H  
HETATM   89  H11 UNL     1      -7.733   0.553  -0.818  1.00  0.00           H  
HETATM   90  H12 UNL     1      -5.909   1.913  -2.807  1.00  0.00           H  
HETATM   91  H13 UNL     1      -5.333   0.793  -1.560  1.00  0.00           H  
HETATM   92  H14 UNL     1      -6.256   2.171  -1.020  1.00  0.00           H  
HETATM   93  H15 UNL     1      -8.389   1.280  -3.736  1.00  0.00           H  
HETATM   94  H16 UNL     1      -9.050   3.388  -2.981  1.00  0.00           H  
HETATM   95  H17 UNL     1      -7.446   3.154  -2.261  1.00  0.00           H  
HETATM   96  H18 UNL     1      -8.361   2.603  -0.064  1.00  0.00           H  
HETATM   97  H19 UNL     1      -9.301   3.946  -0.712  1.00  0.00           H  
HETATM   98  H20 UNL     1     -10.985   2.740  -1.534  1.00  0.00           H  
HETATM   99  H21 UNL     1     -11.512   2.424   0.563  1.00  0.00           H  
HETATM  100  H22 UNL     1     -12.793   1.572  -0.984  1.00  0.00           H  
HETATM  101  H23 UNL     1     -12.449  -0.149  -2.381  1.00  0.00           H  
HETATM  102  H24 UNL     1     -12.103  -1.322  -1.111  1.00  0.00           H  
HETATM  103  H25 UNL     1     -10.424  -0.944  -2.777  1.00  0.00           H  
HETATM  104  H26 UNL     1      -9.860  -0.876  -1.098  1.00  0.00           H  
HETATM  105  H27 UNL     1     -10.915   0.457  -4.005  1.00  0.00           H  
HETATM  106  H28 UNL     1     -10.227   2.129  -4.002  1.00  0.00           H  
HETATM  107  H29 UNL     1     -11.755   1.824  -3.107  1.00  0.00           H  
HETATM  108  H30 UNL     1     -13.563   2.478   0.622  1.00  0.00           H  
HETATM  109  H31 UNL     1     -12.921   1.902   2.185  1.00  0.00           H  
HETATM  110  H32 UNL     1     -14.617   1.528   1.774  1.00  0.00           H  
HETATM  111  H33 UNL     1     -14.216  -0.991  -0.722  1.00  0.00           H  
HETATM  112  H34 UNL     1     -15.004   0.557  -0.344  1.00  0.00           H  
HETATM  113  H35 UNL     1     -15.902  -0.269   1.690  1.00  0.00           H  
HETATM  114  H36 UNL     1     -15.999  -1.579   0.510  1.00  0.00           H  
HETATM  115  H37 UNL     1     -14.743  -1.669   3.040  1.00  0.00           H  
HETATM  116  H38 UNL     1     -15.632  -3.240   1.053  1.00  0.00           H  
HETATM  117  H39 UNL     1     -12.669  -2.487   0.935  1.00  0.00           H  
HETATM  118  H40 UNL     1     -12.560  -2.352   2.713  1.00  0.00           H  
HETATM  119  H41 UNL     1     -12.741  -0.041   2.784  1.00  0.00           H  
HETATM  120  H42 UNL     1     -10.641  -1.347   1.029  1.00  0.00           H  
HETATM  121  H43 UNL     1     -10.614  -0.750   2.672  1.00  0.00           H  
HETATM  122  H44 UNL     1     -10.588   1.413   2.251  1.00  0.00           H  
HETATM  123  H45 UNL     1      -8.792  -0.340   1.170  1.00  0.00           H  
HETATM  124  H46 UNL     1      -3.415  -1.347   1.899  1.00  0.00           H  
HETATM  125  H47 UNL     1      -1.717  -0.847   2.129  1.00  0.00           H  
HETATM  126  H48 UNL     1      -3.939   0.832   0.815  1.00  0.00           H  
HETATM  127  H49 UNL     1      -3.165   1.028   2.406  1.00  0.00           H  
HETATM  128  H50 UNL     1      -2.070   1.984  -0.162  1.00  0.00           H  
HETATM  129  H51 UNL     1       0.445   2.565   0.096  1.00  0.00           H  
HETATM  130  H52 UNL     1       0.140   3.618   1.472  1.00  0.00           H  
HETATM  131  H53 UNL     1       1.440   2.091   3.019  1.00  0.00           H  
HETATM  132  H54 UNL     1       2.270   3.033   1.806  1.00  0.00           H  
HETATM  133  H55 UNL     1       0.932   0.312   1.765  1.00  0.00           H  
HETATM  134  H56 UNL     1       4.121   0.467  -0.248  1.00  0.00           H  
HETATM  135  H57 UNL     1       4.528  -1.439  -0.987  1.00  0.00           H  
HETATM  136  H58 UNL     1       5.732  -1.135   3.416  1.00  0.00           H  
HETATM  137  H59 UNL     1       3.910  -0.918   3.349  1.00  0.00           H  
HETATM  138  H60 UNL     1       4.651  -2.132   2.258  1.00  0.00           H  
HETATM  139  H61 UNL     1       4.400   2.043   1.746  1.00  0.00           H  
HETATM  140  H62 UNL     1       3.852   1.054   3.236  1.00  0.00           H  
HETATM  141  H63 UNL     1       5.547   1.494   2.987  1.00  0.00           H  
HETATM  142  H64 UNL     1       7.014   0.446   2.102  1.00  0.00           H  
HETATM  143  H65 UNL     1       6.331   1.099   0.583  1.00  0.00           H  
HETATM  144  H66 UNL     1       9.911  -0.777  -1.586  1.00  0.00           H  
HETATM  145  H67 UNL     1      10.191  -3.339   0.780  1.00  0.00           H  
HETATM  146  H68 UNL     1      12.175   0.784   1.301  1.00  0.00           H  
HETATM  147  H69 UNL     1      13.157  -0.680   1.747  1.00  0.00           H  
HETATM  148  H70 UNL     1      13.005   0.347  -1.129  1.00  0.00           H  
HETATM  149  H71 UNL     1      15.594   0.607  -1.575  1.00  0.00           H  
HETATM  150  H72 UNL     1      16.097   3.380  -0.098  1.00  0.00           H  
HETATM  151  H73 UNL     1      21.371   2.687   2.709  1.00  0.00           H  
HETATM  152  H74 UNL     1      20.751   3.572   1.256  1.00  0.00           H  
HETATM  153  H75 UNL     1      19.938  -1.724   1.132  1.00  0.00           H  
HETATM  154  H76 UNL     1      15.868  -0.951   1.012  1.00  0.00           H  
HETATM  155  H77 UNL     1      16.672  -2.540  -0.347  1.00  0.00           H  
HETATM  156  H78 UNL     1      13.906  -2.060   0.339  1.00  0.00           H  
HETATM  157  H79 UNL     1      12.254  -3.570  -0.367  1.00  0.00           H  
HETATM  158  H80 UNL     1      14.813  -3.653  -3.840  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3   29   82
CONECT    3    4   83   84
CONECT    4    5   85   86
CONECT    5    6   87   88
CONECT    6    7    8   89
CONECT    7   90   91   92
CONECT    8    9   16   93
CONECT    9   10   94   95
CONECT   10   11   96   97
CONECT   11   12   16   98
CONECT   12   13   27   99
CONECT   13   14   18  100
CONECT   14   15  101  102
CONECT   15   16  103  104
CONECT   16   17
CONECT   17  105  106  107
CONECT   18   19   20   25
CONECT   19  108  109  110
CONECT   20   21  111  112
CONECT   21   22  113  114
CONECT   22   23   24  115
CONECT   23  116
CONECT   24   25  117  118
CONECT   25   26  119
CONECT   26   27  120  121
CONECT   27   28  122
CONECT   28  123
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33  124  125
CONECT   33   34  126  127
CONECT   34   35  128
CONECT   35   36   36   37
CONECT   37   38  129  130
CONECT   38   39  131  132
CONECT   39   40  133
CONECT   40   41   41   42
CONECT   42   43   44  134
CONECT   43  135
CONECT   44   45   46   47
CONECT   45  136  137  138
CONECT   46  139  140  141
CONECT   47   48  142  143
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  144
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  145
CONECT   56   57
CONECT   57   58  146  147
CONECT   58   59   73  148
CONECT   59   60
CONECT   60   61   71  149
CONECT   61   62   70
CONECT   62   63   63  150
CONECT   63   64
CONECT   64   65   65   70
CONECT   65   66   67
CONECT   66  151  152
CONECT   67   68   68
CONECT   68   69  153
CONECT   69   70   70
CONECT   71   72   73  154
CONECT   72  155
CONECT   73   74  156
CONECT   74   75
CONECT   75   76   76   77   78
CONECT   77  157
CONECT   78  158
END
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SMILES for #<Metabolite:0x00007fdb71717bc8>

[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for #<Metabolite:0x00007fdb71717bc8>

InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26?,27?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1
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Synonyms
ValueSource
3-alpha,7-alpha-Dihydroxy-5-beta-cholestanoyl-CoAHMDB
3-alpha,7-alpha-Dihydroxy-5-beta-cholestanoyl-coenzyme AHMDB
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoAHMDB
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-coenzyme AHMDB
DHCAHMDB
Molecular FormulaC48H80N7O19P3S
Average Mass1184.171
Monoisotopic Mass1183.444253639
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
CAS Registry Number2461-62-3
SMILES
[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26?,27?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1
InChI KeySBYLHTNKEWSLBA-CPRJDYHCSA-N