Showing metabocard for Chenodeoxycholoyl-CoA (MMDBc0047949)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-23 23:18:13 UTC
Update Date2024-04-30 20:33:30 UTC
Metabolite IDMMDBc0047949
Metabolite Identification
Common NameChenodeoxycholoyl-CoA
DescriptionChenodeoxycholoyl-CoA is bile acid Coenzyme A ester. In humans, bile acids conjugated with glycine and taurine are the major solutes in bile, and unconjugated bile acids are almost nondetectable in normal bile. Conjugated bile acids are less toxic and are more efficient promoters of intestinal absorption of dietary lipid than unconjugated bile acids. The synthesis of bile acid and amino acid conjugates in human liver is the result of two independent enzymatic reactions with a bile acid coenzyme A thioester intermediate formation of bile acid-CoA esters, considered the rate-limiting step in bile acid amidation and catalyzed by an ATP-dependent microsomal enzyme, bile acid-CoA synthetase (EC 6.2.1.7). In the second reaction, the thioester bond is cleaved, and an amide bond is formed between the bile acid and the amino acids glycine or taurine. The bile acid-CoA:amino acid N-acyltransferase (EC 2.3.1.65) catalyzes this reaction in the cytosol prior to secretion into bile. In human liver the formation of bile acid-CoA thioesters is localized both to the microsomal fraction catalysed by an ATP-dependent synthetase and to the peroxisomal fraction catalysed by the thiolase in the last step of the beta-oxidative cleavage of the 5beta-cholestanoyl side chain. The highest specific amidation activity of both chenodeoxycholoyl-CoA is always found in the most peroxisome-rich subcellular fractions. (PMID: 2722825 , 10817395 , 11673457 , 10884298 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fe2b1aa67c0>

 
  Mrv0541 02231220372D          
 
 80 86  0  0  1  0            999 V2000
   17.2622  -17.2205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8806  -17.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2233  -16.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8333  -17.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5934  -17.2306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8959  -18.4136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5309  -16.0225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9060  -16.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2233  -15.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8383  -16.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2809  -17.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5986  -16.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5833  -18.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1730  -18.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5506  -15.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3050  -18.4237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9736  -17.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2809  -16.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940  -14.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9634  -18.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6661  -17.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0711  -15.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6612  -18.4287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3583  -14.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3738  -18.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6404  -15.1831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3482  -13.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276  -14.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097  -15.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4919  -14.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7740  -15.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9127  -16.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770  -15.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948  -13.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591  -14.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669  -15.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0463  -15.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869  -15.1692    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819  -13.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3529  -15.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819  -11.7608    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6600  -10.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1108   -9.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600   -9.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370  -10.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878   -8.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3056  -14.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007fe2b1aa67c0>

HMDB0006292
     RDKit          3D
Chenodeoxycholoyl-CoA
149155  0  0  0  0  0  0  0  0999 V2000
   -8.0627    2.9991   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5615    2.3692   -0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1515    1.8286   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2313    0.8539   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    0.2000   -2.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    0.6353   -3.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740   -1.2570   -1.2906 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -2.2802   -2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -1.6844   -2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.3944   -1.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -0.8896   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -0.7318   -2.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -0.6024    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -1.0746   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.5883   -1.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -0.0741   -2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -0.1115   -3.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    0.5628   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343    1.1648   -2.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.5471   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047   -1.4611   -2.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427   -1.3401   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927    0.1439   -1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942    1.0689   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9977    1.8652   -0.2946 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.8900    1.2605   -1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7308    3.5229   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401    1.8038    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4659    0.3468    2.0085 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.3459   -0.4839    1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0398    0.6842    3.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026   -0.5171    1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5822   -0.3803    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8647   -1.2068    0.7890 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6023   -1.1119   -0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9423   -1.1203   -0.0102 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7639   -0.5761   -1.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9078   -1.0635   -2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7648   -0.3036   -2.9953 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1903    0.6950   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0524    1.7563   -2.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6973    1.9251   -3.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2640    2.5961   -1.3961 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6361    2.4126   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7992    1.3837   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5566    0.5225   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9345   -0.2360    1.2398 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0862   -0.3734    1.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7335   -0.8631    1.9549 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1578   -2.0533    2.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8495   -2.1782    4.1611 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.2619   -0.9461    4.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2603   -2.6651    5.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7413   -3.4358    4.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3688    1.2360    0.1579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7821    0.6582    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0007    0.2115    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0910    0.2016    1.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4778    0.0722    1.7498 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3928    0.3278    0.5711 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1373    1.7135   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7237    1.7638   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7808    1.5669    0.6012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8136    2.6962    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8060    0.1123    0.9621 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1860    0.8971    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007fe2b1aa67c0>

 
  Mrv0541 02231220372D          
 
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   17.8806  -16.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3050  -19.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3056  -14.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  6  0  0  0
 15 19  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
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 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
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 49 51  1  0  0  0  0
 49 52  2  0  0  0  0
 50 53  1  0  0  0  0
 54 53  1  1  0  0  0
 54 55  1  0  0  0  0
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 55 57  1  0  0  0  0
 55 58  1  6  0  0  0
 56 59  1  0  0  0  0
 57 60  1  6  0  0  0
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 61 65  2  0  0  0  0
 62 66  1  0  0  0  0
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  7 10  1  0  0  0  0
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 13 16  1  0  0  0  0
 21 23  1  0  0  0  0
 57 59  1  0  0  0  0
 68 70  1  0  0  0  0
 72 73  1  0  0  0  0
  1 75  1  1  0  0  0
  5 76  1  1  0  0  0
  7 77  1  1  0  0  0
  2 78  1  6  0  0  0
 16 79  1  6  0  0  0
 15 80  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047949

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=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=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38?,42-,44+,45-/m1/s1

> <INCHI_KEY>
IIWDDMINEZBCTG-POZCYTSJSA-N

> <FORMULA>
C45H74N7O19P3S

> <MOLECULAR_WEIGHT>
1142.091

> <EXACT_MASS>
1141.397303447

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
113.69076317934608

> <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-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]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>
1.22

> <JCHEM_LOGP>
-3.038559631966352

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178444

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
404.0899999999999

> <JCHEM_REFRACTIVITY>
268.8381000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]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:0x00007fe2b1aa67c0>

HMDB0006292
     RDKit          3D
Chenodeoxycholoyl-CoA
149155  0  0  0  0  0  0  0  0999 V2000
   -8.0627    2.9991   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5615    2.3692   -0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1515    1.8286   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2313    0.8539   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    0.2000   -2.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    0.6353   -3.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740   -1.2570   -1.2906 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -2.2802   -2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -1.6844   -2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.3944   -1.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -0.8896   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -0.7318   -2.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -0.6024    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -1.0746   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.5883   -1.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -0.0741   -2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -0.1115   -3.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    0.5628   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343    1.1648   -2.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.5471   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047   -1.4611   -2.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427   -1.3401   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927    0.1439   -1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942    1.0689   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9977    1.8652   -0.2946 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.8900    1.2605   -1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7308    3.5229   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401    1.8038    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4659    0.3468    2.0085 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.3459   -0.4839    1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0398    0.6842    3.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026   -0.5171    1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5822   -0.3803    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8647   -1.2068    0.7890 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6023   -1.1119   -0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9423   -1.1203   -0.0102 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7639   -0.5761   -1.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9078   -1.0635   -2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7648   -0.3036   -2.9953 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1903    0.6950   -2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0524    1.7563   -2.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6973    1.9251   -3.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2640    2.5961   -1.3961 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6361    2.4126   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7992    1.3837   -0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5566    0.5225   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9345   -0.2360    1.2398 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0862   -0.3734    1.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7335   -0.8631    1.9549 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1578   -2.0533    2.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8495   -2.1782    4.1611 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.2619   -0.9461    4.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2603   -2.6651    5.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7413   -3.4358    4.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3688    1.2360    0.1579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7821    0.6582    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0007    0.2115    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0910    0.2016    1.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4778    0.0722    1.7498 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3928    0.3278    0.5711 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1373    1.7135   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7237    1.7638   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7808    1.5669    0.6012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8136    2.6962    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8060    0.1123    0.9621 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1860    0.8971    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7521    0.5637   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1375   -0.0043    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0536   -1.5122   -0.1399 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.4702   -1.8273   -1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6445   -1.9785    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0028   -1.3522    1.2754 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7448   -2.1083    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6747   -1.3331    2.2314 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4973   -2.1130    2.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6139    3.9510   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2021    3.2960   -2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6199    2.2495   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4257    3.1424    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6062    1.4966    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042    2.7382   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9641    0.0360   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964    1.3883   -2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -3.2656   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -2.6493   -3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -0.7606   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -2.3986   -2.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -1.5222   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -1.0444    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    0.5323    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -2.2138    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -0.8125    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -1.3232   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    1.2654   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.1209   -2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -0.8994   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156   -1.9167   -2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -2.2636   -2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -2.0099   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5456   -2.0067    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -0.6706    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2583   -0.6369   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642    0.7144   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817    3.6994   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908    0.7874    4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7907    0.6814    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9660   -0.8248   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5033   -2.2757    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2155   -2.1434    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4072   -1.9491   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7347    1.9289   -3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1413    2.0595   -4.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8432    3.1136    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6637    0.7960    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135   -0.5541    2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2847   -0.1690    2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0538   -2.1240    4.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7752   -3.7159    5.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5085    0.4110   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1261   -0.1905    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3149    1.4881    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2471    0.9454    3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7900   -0.7444    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9365   -0.5462    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6996    0.7279    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0869   -0.3765   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8962    1.8980   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2408    2.4326    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5962    0.9787   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6262    2.7465   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8348    2.8783    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5723    2.5810    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0662    3.6355    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4589    1.6909    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1516    1.4603    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4135    0.2266    3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8023    1.6580   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3543    0.2649   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7728    0.4639   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5935    0.2182    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7504   -2.0063    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9549   -1.3005   -2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0596   -1.7059   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6760   -3.0895    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7434   -1.4903    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3708   -2.6182    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0269   -2.9632    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8944   -1.3846    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6859   -2.9786    2.5786 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
  2 55  1  0
 55 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  1  1
 60 65  1  0
 65 66  1  1
 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
 49 34  1  0
 63 55  1  0
 72 65  1  0
 46 37  1  0
 63 58  1  0
 46 40  1  0
 74 59  1  0
  1 76  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  1
  3 80  1  0
  3 81  1  0
  4 82  1  0
  4 83  1  0
  8 84  1  0
  8 85  1  0
  9 86  1  0
  9 87  1  0
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 13 89  1  0
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 15 93  1  0
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 19 95  1  0
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 22100  1  0
 22101  1  0
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 36109  1  1
 38110  1  0
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 42112  1  0
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 69141  1  1
 70142  1  0
 71143  1  0
 71144  1  0
 72145  1  1
 73146  1  0
 73147  1  0
 74148  1  1
 75149  1  0
M  END
Download

PDB for #<Metabolite:0x00007fe2b1aa67c0>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      32.223 -32.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.377 -32.853   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.150 -30.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.555 -32.173   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.708 -32.164   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.406 -34.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.858 -29.909   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.425 -29.927   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.150 -29.116   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.565 -30.654   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.991 -32.909   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.717 -30.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.689 -35.136   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      32.056 -35.136   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      30.894 -28.361   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.036 -34.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.284 -32.173   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.991 -31.362   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.482 -27.587   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.265 -35.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.577 -32.919   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.133 -28.351   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.568 -34.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.802 -27.568   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      39.898 -35.183   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      25.462 -28.342   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      26.783 -26.124   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      24.132 -27.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.791 -28.342   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      21.452 -27.568   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      20.111 -28.342   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.781 -27.568   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.111 -29.880   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.441 -28.342   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      16.101 -27.568   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      14.761 -28.342   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.430 -27.568   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.770 -29.890   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.090 -28.342   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.430 -26.021   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.750 -27.568   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.072 -29.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.117 -26.747   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.420 -28.342   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0       7.816 -28.316   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0       7.806 -25.219   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.787 -30.147   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.259 -28.287   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0       7.806 -21.953   0.000  0.00  0.00           P+0
HETATM   50  O   UNK     0      10.269 -21.925   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.816 -20.387   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.249 -21.925   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.383 -20.925   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.827 -21.378   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.318 -22.850   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      15.082 -20.481   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      15.893 -22.850   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      13.525 -23.963   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      16.365 -21.406   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.799 -24.105   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0      11.883 -23.954   0.000  0.00  0.00           P+0
HETATM   62  N   UNK     0      16.997 -18.717   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0      11.815 -22.482   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.373 -23.992   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      11.873 -25.502   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      14.299 -18.717   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.007 -17.160   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.299 -17.160   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      12.949 -19.510   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      15.657 -16.367   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      12.949 -16.386   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      11.609 -18.717   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0      11.609 -17.160   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0      12.940 -14.839   0.000  0.00  0.00           N+0
HETATM   75  H   UNK     0      32.150 -33.683   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      34.708 -33.702   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      29.443 -29.092   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      33.377 -31.219   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      36.036 -36.025   0.000  0.00  0.00           H+0
HETATM   80  C   UNK     0      32.304 -27.548   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   75                                             
CONECT    2    1    5    6   78                                             
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12   76                                             
CONECT    6    2   13   14                                                  
CONECT    7    3   15   10   77                                             
CONECT    8    3   12                                                       
CONECT    9    3                                                            
CONECT   10    4    7                                                       
CONECT   11    5   16   17   18                                             
CONECT   12    5    8                                                       
CONECT   13    6   16                                                       
CONECT   14    6                                                            
CONECT   15    7   19   80                                                  
CONECT   16   11   20   13   79                                             
CONECT   17   11   21                                                       
CONECT   18   11                                                            
CONECT   19   15   22                                                       
CONECT   20   16   23                                                       
CONECT   21   17   23                                                       
CONECT   22   19   24                                                       
CONECT   23   20   25   21                                                  
CONECT   24   22   26   27                                                  
CONECT   25   23                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   34                                                       
CONECT   33   31                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   39   40                                                  
CONECT   38   36                                                            
CONECT   39   37   41   42   43                                             
CONECT   40   37                                                            
CONECT   41   39   44                                                       
CONECT   42   39                                                            
CONECT   43   39                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45   49                                                       
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   46   50   51   52                                             
CONECT   50   49   53                                                       
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   50   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54   57   58                                                  
CONECT   56   54   59                                                       
CONECT   57   55   60   59                                                  
CONECT   58   55   61                                                       
CONECT   59   56   62   57                                                  
CONECT   60   57                                                            
CONECT   61   58   63   64   65                                             
CONECT   62   59   66   67                                                  
CONECT   63   61                                                            
CONECT   64   61                                                            
CONECT   65   61                                                            
CONECT   66   62   68   69                                                  
CONECT   67   62   70                                                       
CONECT   68   66   71   70                                                  
CONECT   69   66   72                                                       
CONECT   70   67   68                                                       
CONECT   71   68   73   74                                                  
CONECT   72   69   73                                                       
CONECT   73   71   72                                                       
CONECT   74   71                                                            
CONECT   75    1                                                            
CONECT   76    5                                                            
CONECT   77    7                                                            
CONECT   78    2                                                            
CONECT   79   16                                                            
CONECT   80   15                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  172    0
END
Download

3D PDB for #<Metabolite:0x00007fe2b1aa67c0>

COMPND    HMDB0006292
HETATM    1  C1  UNL     1      -8.063   2.999  -1.588  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.561   2.369  -0.338  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.152   1.829  -0.664  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.231   0.854  -1.784  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.968   0.200  -2.184  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.297   0.635  -3.078  1.00  0.00           O  
HETATM    7  S1  UNL     1      -4.474  -1.257  -1.291  1.00  0.00           S  
HETATM    8  C6  UNL     1      -3.288  -2.280  -2.117  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.956  -1.684  -2.301  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.323  -1.394  -1.017  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.018  -0.890  -1.111  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.487  -0.732  -2.260  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.779  -0.602   0.095  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.240  -1.075  -0.058  1.00  0.00           C  
HETATM   15  N2  UNL     1       3.010  -0.588  -1.022  1.00  0.00           N  
HETATM   16  C11 UNL     1       3.822  -0.074  -2.057  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.506  -0.111  -3.269  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.150   0.563  -1.762  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.634   1.165  -2.940  1.00  0.00           O  
HETATM   20  C13 UNL     1       6.158  -0.547  -1.466  1.00  0.00           C  
HETATM   21  C14 UNL     1       6.205  -1.461  -2.696  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.743  -1.340  -0.289  1.00  0.00           C  
HETATM   23  C16 UNL     1       7.493   0.144  -1.337  1.00  0.00           C  
HETATM   24  O5  UNL     1       7.494   1.069  -0.326  1.00  0.00           O  
HETATM   25  P1  UNL     1       8.998   1.865  -0.295  1.00  0.00           P  
HETATM   26  O6  UNL     1       9.890   1.261  -1.364  1.00  0.00           O  
HETATM   27  O7  UNL     1       8.731   3.523  -0.673  1.00  0.00           O  
HETATM   28  O8  UNL     1       9.640   1.804   1.224  1.00  0.00           O  
HETATM   29  P2  UNL     1       9.466   0.347   2.008  1.00  0.00           P  
HETATM   30  O9  UNL     1       8.346  -0.484   1.448  1.00  0.00           O  
HETATM   31  O10 UNL     1       9.040   0.684   3.641  1.00  0.00           O  
HETATM   32  O11 UNL     1      10.903  -0.517   1.961  1.00  0.00           O  
HETATM   33  C17 UNL     1      11.582  -0.380   0.764  1.00  0.00           C  
HETATM   34  C18 UNL     1      12.865  -1.207   0.789  1.00  0.00           C  
HETATM   35  O12 UNL     1      13.602  -1.112  -0.361  1.00  0.00           O  
HETATM   36  C19 UNL     1      14.942  -1.120  -0.010  1.00  0.00           C  
HETATM   37  N3  UNL     1      15.764  -0.576  -1.038  1.00  0.00           N  
HETATM   38  C20 UNL     1      15.908  -1.063  -2.276  1.00  0.00           C  
HETATM   39  N4  UNL     1      16.765  -0.304  -2.995  1.00  0.00           N  
HETATM   40  C21 UNL     1      17.190   0.695  -2.225  1.00  0.00           C  
HETATM   41  C22 UNL     1      18.052   1.756  -2.403  1.00  0.00           C  
HETATM   42  N5  UNL     1      18.697   1.925  -3.649  1.00  0.00           N  
HETATM   43  N6  UNL     1      18.264   2.596  -1.396  1.00  0.00           N  
HETATM   44  C23 UNL     1      17.636   2.413  -0.197  1.00  0.00           C  
HETATM   45  N7  UNL     1      16.799   1.384  -0.020  1.00  0.00           N  
HETATM   46  C24 UNL     1      16.557   0.523  -0.988  1.00  0.00           C  
HETATM   47  C25 UNL     1      14.935  -0.236   1.240  1.00  0.00           C  
HETATM   48  O13 UNL     1      16.086  -0.373   1.997  1.00  0.00           O  
HETATM   49  C26 UNL     1      13.733  -0.863   1.955  1.00  0.00           C  
HETATM   50  O14 UNL     1      14.158  -2.053   2.527  1.00  0.00           O  
HETATM   51  P3  UNL     1      13.850  -2.178   4.161  1.00  0.00           P  
HETATM   52  O15 UNL     1      13.262  -0.946   4.774  1.00  0.00           O  
HETATM   53  O16 UNL     1      15.260  -2.665   5.003  1.00  0.00           O  
HETATM   54  O17 UNL     1      12.741  -3.436   4.398  1.00  0.00           O  
HETATM   55  C27 UNL     1      -8.369   1.236   0.158  1.00  0.00           C  
HETATM   56  C28 UNL     1      -7.782   0.658   1.453  1.00  0.00           C  
HETATM   57  C29 UNL     1      -9.001   0.211   2.283  1.00  0.00           C  
HETATM   58  C30 UNL     1     -10.091   0.202   1.243  1.00  0.00           C  
HETATM   59  C31 UNL     1     -11.478   0.072   1.750  1.00  0.00           C  
HETATM   60  C32 UNL     1     -12.393   0.328   0.571  1.00  0.00           C  
HETATM   61  C33 UNL     1     -12.137   1.714  -0.001  1.00  0.00           C  
HETATM   62  C34 UNL     1     -10.724   1.764  -0.522  1.00  0.00           C  
HETATM   63  C35 UNL     1      -9.781   1.567   0.601  1.00  0.00           C  
HETATM   64  C36 UNL     1      -9.814   2.696   1.574  1.00  0.00           C  
HETATM   65  C37 UNL     1     -13.806   0.112   0.962  1.00  0.00           C  
HETATM   66  C38 UNL     1     -14.186   0.897   2.212  1.00  0.00           C  
HETATM   67  C39 UNL     1     -14.752   0.564  -0.147  1.00  0.00           C  
HETATM   68  C40 UNL     1     -16.138  -0.004   0.026  1.00  0.00           C  
HETATM   69  C41 UNL     1     -16.054  -1.512  -0.140  1.00  0.00           C  
HETATM   70  O18 UNL     1     -16.470  -1.827  -1.445  1.00  0.00           O  
HETATM   71  C42 UNL     1     -14.644  -1.979   0.024  1.00  0.00           C  
HETATM   72  C43 UNL     1     -14.003  -1.352   1.275  1.00  0.00           C  
HETATM   73  C44 UNL     1     -12.745  -2.108   1.519  1.00  0.00           C  
HETATM   74  C45 UNL     1     -11.675  -1.333   2.231  1.00  0.00           C  
HETATM   75  O19 UNL     1     -10.497  -2.113   2.085  1.00  0.00           O  
HETATM   76  H1  UNL     1      -8.614   3.951  -1.448  1.00  0.00           H  
HETATM   77  H2  UNL     1      -7.202   3.296  -2.266  1.00  0.00           H  
HETATM   78  H3  UNL     1      -8.620   2.249  -2.196  1.00  0.00           H  
HETATM   79  H4  UNL     1      -7.426   3.142   0.442  1.00  0.00           H  
HETATM   80  H5  UNL     1      -5.606   1.497   0.212  1.00  0.00           H  
HETATM   81  H6  UNL     1      -5.604   2.738  -1.081  1.00  0.00           H  
HETATM   82  H7  UNL     1      -6.964   0.036  -1.663  1.00  0.00           H  
HETATM   83  H8  UNL     1      -6.596   1.388  -2.726  1.00  0.00           H  
HETATM   84  H9  UNL     1      -3.204  -3.266  -1.547  1.00  0.00           H  
HETATM   85  H10 UNL     1      -3.644  -2.649  -3.142  1.00  0.00           H  
HETATM   86  H11 UNL     1      -2.036  -0.761  -2.916  1.00  0.00           H  
HETATM   87  H12 UNL     1      -1.299  -2.399  -2.877  1.00  0.00           H  
HETATM   88  H13 UNL     1      -1.764  -1.522  -0.096  1.00  0.00           H  
HETATM   89  H14 UNL     1       0.369  -1.044   1.014  1.00  0.00           H  
HETATM   90  H15 UNL     1       0.835   0.532   0.204  1.00  0.00           H  
HETATM   91  H16 UNL     1       2.239  -2.214   0.055  1.00  0.00           H  
HETATM   92  H17 UNL     1       2.717  -0.812   0.984  1.00  0.00           H  
HETATM   93  H18 UNL     1       2.364  -1.323  -1.977  1.00  0.00           H  
HETATM   94  H19 UNL     1       5.093   1.265  -0.920  1.00  0.00           H  
HETATM   95  H20 UNL     1       5.390   2.121  -2.982  1.00  0.00           H  
HETATM   96  H21 UNL     1       5.898  -0.899  -3.575  1.00  0.00           H  
HETATM   97  H22 UNL     1       7.216  -1.917  -2.776  1.00  0.00           H  
HETATM   98  H23 UNL     1       5.489  -2.264  -2.516  1.00  0.00           H  
HETATM   99  H24 UNL     1       4.907  -2.010  -0.589  1.00  0.00           H  
HETATM  100  H25 UNL     1       6.546  -2.007   0.112  1.00  0.00           H  
HETATM  101  H26 UNL     1       5.431  -0.671   0.535  1.00  0.00           H  
HETATM  102  H27 UNL     1       8.258  -0.637  -1.291  1.00  0.00           H  
HETATM  103  H28 UNL     1       7.664   0.714  -2.304  1.00  0.00           H  
HETATM  104  H29 UNL     1       7.782   3.699  -0.477  1.00  0.00           H  
HETATM  105  H30 UNL     1       9.891   0.787   4.184  1.00  0.00           H  
HETATM  106  H31 UNL     1      11.791   0.681   0.540  1.00  0.00           H  
HETATM  107  H32 UNL     1      10.966  -0.825  -0.055  1.00  0.00           H  
HETATM  108  H33 UNL     1      12.503  -2.276   0.850  1.00  0.00           H  
HETATM  109  H34 UNL     1      15.216  -2.143   0.307  1.00  0.00           H  
HETATM  110  H35 UNL     1      15.407  -1.949  -2.651  1.00  0.00           H  
HETATM  111  H36 UNL     1      19.735   1.929  -3.778  1.00  0.00           H  
HETATM  112  H37 UNL     1      18.141   2.059  -4.514  1.00  0.00           H  
HETATM  113  H38 UNL     1      17.843   3.114   0.576  1.00  0.00           H  
HETATM  114  H39 UNL     1      14.664   0.796   1.012  1.00  0.00           H  
HETATM  115  H40 UNL     1      15.814  -0.554   2.942  1.00  0.00           H  
HETATM  116  H41 UNL     1      13.285  -0.169   2.671  1.00  0.00           H  
HETATM  117  H42 UNL     1      16.054  -2.124   4.726  1.00  0.00           H  
HETATM  118  H43 UNL     1      12.775  -3.716   5.353  1.00  0.00           H  
HETATM  119  H44 UNL     1      -8.508   0.411  -0.601  1.00  0.00           H  
HETATM  120  H45 UNL     1      -7.126  -0.190   1.240  1.00  0.00           H  
HETATM  121  H46 UNL     1      -7.315   1.488   2.011  1.00  0.00           H  
HETATM  122  H47 UNL     1      -9.247   0.945   3.053  1.00  0.00           H  
HETATM  123  H48 UNL     1      -8.790  -0.744   2.763  1.00  0.00           H  
HETATM  124  H49 UNL     1      -9.936  -0.546   0.462  1.00  0.00           H  
HETATM  125  H50 UNL     1     -11.700   0.728   2.623  1.00  0.00           H  
HETATM  126  H51 UNL     1     -12.087  -0.377  -0.238  1.00  0.00           H  
HETATM  127  H52 UNL     1     -12.896   1.898  -0.752  1.00  0.00           H  
HETATM  128  H53 UNL     1     -12.241   2.433   0.856  1.00  0.00           H  
HETATM  129  H54 UNL     1     -10.596   0.979  -1.300  1.00  0.00           H  
HETATM  130  H55 UNL     1     -10.626   2.746  -1.026  1.00  0.00           H  
HETATM  131  H56 UNL     1      -8.835   2.878   2.070  1.00  0.00           H  
HETATM  132  H57 UNL     1     -10.572   2.581   2.369  1.00  0.00           H  
HETATM  133  H58 UNL     1     -10.066   3.635   1.027  1.00  0.00           H  
HETATM  134  H59 UNL     1     -13.459   1.691   2.452  1.00  0.00           H  
HETATM  135  H60 UNL     1     -15.152   1.460   2.025  1.00  0.00           H  
HETATM  136  H61 UNL     1     -14.414   0.227   3.050  1.00  0.00           H  
HETATM  137  H62 UNL     1     -14.802   1.658  -0.100  1.00  0.00           H  
HETATM  138  H63 UNL     1     -14.354   0.265  -1.143  1.00  0.00           H  
HETATM  139  H64 UNL     1     -16.773   0.464  -0.756  1.00  0.00           H  
HETATM  140  H65 UNL     1     -16.594   0.218   0.992  1.00  0.00           H  
HETATM  141  H66 UNL     1     -16.750  -2.006   0.567  1.00  0.00           H  
HETATM  142  H67 UNL     1     -15.955  -1.300  -2.118  1.00  0.00           H  
HETATM  143  H68 UNL     1     -14.060  -1.706  -0.854  1.00  0.00           H  
HETATM  144  H69 UNL     1     -14.676  -3.089   0.106  1.00  0.00           H  
HETATM  145  H70 UNL     1     -14.743  -1.490   2.088  1.00  0.00           H  
HETATM  146  H71 UNL     1     -12.371  -2.618   0.579  1.00  0.00           H  
HETATM  147  H72 UNL     1     -13.027  -2.963   2.202  1.00  0.00           H  
HETATM  148  H73 UNL     1     -11.894  -1.385   3.320  1.00  0.00           H  
HETATM  149  H74 UNL     1     -10.686  -2.979   2.579  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   55   79
CONECT    3    4   80   81
CONECT    4    5   82   83
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   84   85
CONECT    9   10   86   87
CONECT   10   11   88
CONECT   11   12   12   13
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   93
CONECT   16   17   17   18
CONECT   18   19   20   94
CONECT   19   95
CONECT   20   21   22   23
CONECT   21   96   97   98
CONECT   22   99  100  101
CONECT   23   24  102  103
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27  104
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  105
CONECT   32   33
CONECT   33   34  106  107
CONECT   34   35   49  108
CONECT   35   36
CONECT   36   37   47  109
CONECT   37   38   46
CONECT   38   39   39  110
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   43
CONECT   42  111  112
CONECT   43   44   44
CONECT   44   45  113
CONECT   45   46   46
CONECT   47   48   49  114
CONECT   48  115
CONECT   49   50  116
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  117
CONECT   54  118
CONECT   55   56   63  119
CONECT   56   57  120  121
CONECT   57   58  122  123
CONECT   58   59   63  124
CONECT   59   60   74  125
CONECT   60   61   65  126
CONECT   61   62  127  128
CONECT   62   63  129  130
CONECT   63   64
CONECT   64  131  132  133
CONECT   65   66   67   72
CONECT   66  134  135  136
CONECT   67   68  137  138
CONECT   68   69  139  140
CONECT   69   70   71  141
CONECT   70  142
CONECT   71   72  143  144
CONECT   72   73  145
CONECT   73   74  146  147
CONECT   74   75  148
CONECT   75  149
END
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SMILES for #<Metabolite:0x00007fe2b1aa67c0>

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=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=C1N=CN=C2N
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INCHI for #<Metabolite:0x00007fe2b1aa67c0>

InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38?,42-,44+,45-/m1/s1
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Synonyms
ValueSource
GPCho(36:5)HMDB
Phosphatidylcholine(36:5)HMDB
LecithinHMDB
1-Stearidonoyl-2-vaccenoyl-sn-glycero-3-phosphocholineHMDB
PC(36:5)HMDB
PC(18:4/18:1)HMDB
GPCho(18:4/18:1)HMDB
1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholineHMDB
Phosphatidylcholine(18:4/18:1)HMDB
5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}3'-phosphoadenosineHMDB
Chenodeoxycholoyl coenzyme AHMDB
Molecular FormulaC45H74N7O19P3S
Average Mass1142.091
Monoisotopic Mass1141.397303447
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]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-{[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]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 Number60731-52-4
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=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=C1N=CN=C2N
InChI Identifier
InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38?,42-,44+,45-/m1/s1
InChI KeyIIWDDMINEZBCTG-POZCYTSJSA-N