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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-22 01:53:07 UTC

Update Date

2021-09-22 01:53:07 UTC

HMDB ID

HMDB0301658

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA

Description

Based on a literature review very few articles have been published on [20-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-20-oxoicosa-6,8,12,15-tetraen-10-yl]peroxy.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652304102105332D          

 71 73  0  0  0  0            999 V2000
   16.1973    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    4.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683    3.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0539    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0539    5.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3394    5.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3394    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6249    6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6249    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9104    8.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9104    8.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1960    9.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    2.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1973    1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9117    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6262    1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3407    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0552    1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7696    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4841    1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4841    0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986    1.8710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.9130    1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6275    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3420    1.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0564    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0564    2.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7709    1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4854    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1999    1.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9143    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9143    2.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6288    1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6288    0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3433    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7558    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9308    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0577    2.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7722    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4867    2.2835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.8992    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0742    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2012    2.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9156    2.2835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.5031    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3281    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6301    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3446    2.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0590    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8127    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3648    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1852    1.6797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5977    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4047    2.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4909    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1584    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0721    0.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3185   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6510    0.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7373    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9121    1.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9523    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2878    0.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1453    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5322    0.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7476    0.7535    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.0025    1.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4926   -0.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9629    1.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 57 62  2  0  0  0  0
 54 62  1  0  0  0  0
 58 63  1  0  0  0  0
 53 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 51 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
M  RAD  1   1   2
M  END

HMDB0301658
     RDKit          3D
(20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,...
136138  0  0  0  0  0  0  0  0999 V2000
   18.7052   -0.2941    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6510    0.0852    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2621    0.5579   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1484    0.9969   -1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2580   -0.1423   -2.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0174    0.2047   -3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8389    0.0613   -2.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9426   -0.3867   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1456   -0.6633   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6947   -0.6452    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -0.1515    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7904   -0.9177    2.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0922   -1.6418    3.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344   -1.8544    3.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810   -1.3643    2.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483   -0.4961    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    0.3181    2.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8292    0.0421    2.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    0.1281    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983   -0.9024    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -2.0105    0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767   -0.4706   -1.1380 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730    0.6218   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -0.3513   -1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    0.2352   -1.4551 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    1.0139   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    1.3142    0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.4559   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    0.1437   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132    0.0244   -0.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -0.0787    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -0.0224    1.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   -0.2671    1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -1.0129    2.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017   -0.6216    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -1.8081    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029    0.6739    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607   -1.0242    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535   -1.3845    0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2570   -1.5185    0.7985 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.1053   -2.2711   -0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3917   -2.1405    2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7125    0.1604    0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9253    0.5820   -0.8593 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8259    0.0517   -1.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7592    2.3203   -0.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4290    0.1971   -1.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9489    0.7263   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2032    1.3685   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5515    0.3752   -0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6272    1.0178   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3633   -0.0834    0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8128   -1.2785    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7572   -2.0935    1.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9165   -1.4325    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2000   -1.7883    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4179   -3.0854    2.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1952   -0.9256    1.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9288    0.2895    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6930    0.6455    0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6566   -0.1755    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3748    1.7569   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3215    3.1173   -0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4622    1.4622   -2.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8803    0.2249   -2.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5241    0.3570   -4.5384 P   0  0  0  0  0  5  0  0  0  0  0  0
  -15.2215   -0.9235   -4.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3460    0.7000   -5.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6976    1.5766   -4.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2107    0.3511   -0.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2375   -0.2174   -1.5823 O   0  0  0  0  0  1  0  0  0  0  0  0
   19.4023   -1.0044    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1515   -0.8061    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2374    0.5768    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9685    0.8369    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0573   -0.8538    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9720    1.3471   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8352   -0.2977   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7106    1.3296   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6671    1.8490   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032   -0.7000   -3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1589   -0.9611   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0315    0.5481   -4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9498    0.2747   -2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0529   -0.4692   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6354   -0.9671    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  RAD  1  71   2
M  END


  Mrv1652304102105332D          

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 68 70  1  0  0  0  0
 68 71  1  0  0  0  0
M  RAD  1   1   2
M  END
> <DATABASE_ID>
HMDB0301658

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CC=CC(CC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[O]

> <INCHI_IDENTIFIER>
InChI=1S/C41H65N7O19P3S/c1-4-5-6-7-9-12-15-18-29(65-54)19-16-13-10-8-11-14-17-20-32(50)71-24-23-43-31(49)21-22-44-39(53)36(52)41(2,3)26-63-70(60,61)67-69(58,59)62-25-30-35(66-68(55,56)57)34(51)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-13,15-16,18,27-30,34-36,40,51-52H,4-7,10,14,17,19-26H2,1-3H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)

> <INCHI_KEY>
WDVVVUKRYYZVNR-UHFFFAOYSA-N

> <FORMULA>
C41H65N7O19P3S

> <MOLECULAR_WEIGHT>
1084.98

> <EXACT_MASS>
1084.326880069

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
108.32606686988393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(20-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-20-oxoicosa-6,8,12,15-tetraen-10-yl)peroxy

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
0.23240706451870594

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
372.85999999999996

> <JCHEM_REFRACTIVITY>
261.26230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[20-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-20-oxoicosa-6,8,12,15-tetraen-10-yl]peroxy

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301658
     RDKit          3D
(20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,...
136138  0  0  0  0  0  0  0  0999 V2000
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M  RAD  1  71   2
M  END

HEADER    PROTEIN                                 10-APR-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-APR-21         0                                  
HETATM    1  O   UNK     0      30.235   7.343   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      28.901   8.113   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      27.568   7.343   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.234   8.113   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.234   9.653   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.900  10.423   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.900  11.963   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.567  12.733   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.567  14.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.233  15.043   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.233  16.583   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.899  17.353   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.568   5.803   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.901   5.033   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.901   3.493   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.235   2.723   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.569   3.493   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.902   2.723   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.236   3.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.570   2.723   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.903   3.493   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.237   2.723   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      38.237   1.183   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      39.571   3.493   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      40.904   2.723   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.238   3.493   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      43.572   2.723   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      44.905   3.493   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      44.905   5.033   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      46.239   2.723   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      47.573   3.493   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      48.906   2.723   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      50.240   3.493   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      50.240   5.033   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      51.574   2.723   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      51.574   1.183   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      52.907   3.493   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      53.677   2.159   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      52.137   4.826   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      54.241   4.263   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      55.575   3.493   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0      56.908   4.263   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0      57.678   2.929   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      56.138   5.596   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      58.242   5.033   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0      59.576   4.263   0.000  0.00  0.00           P+0
HETATM   47  O   UNK     0      58.806   2.929   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      60.346   5.596   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      60.910   3.493   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      62.243   4.263   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      63.577   3.493   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      64.984   4.119   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      66.014   2.975   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      67.546   3.136   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      68.316   4.469   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      69.822   4.149   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      69.983   2.617   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      71.229   1.712   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      71.068   0.181   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      69.661  -0.446   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      68.415   0.459   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      68.576   1.991   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      72.636   2.339   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      65.244   1.641   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      65.871   0.234   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      63.738   1.961   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      62.593   0.931   0.000  0.00  0.00           O+0
HETATM   68  P   UNK     0      61.129   1.406   0.000  0.00  0.00           P+0
HETATM   69  O   UNK     0      61.605   2.871   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      60.653  -0.058   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      59.664   1.882   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   66                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   64                                                  
CONECT   54   53   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   57   54                                                  
CONECT   63   58                                                            
CONECT   64   53   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   51   67                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70   71                                             
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   68                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

COMPND    HMDB0301658
HETATM    1  C1  UNL     1      18.705  -0.294   1.276  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.651   0.085   0.283  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.262   0.558  -1.005  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.148   0.997  -1.979  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.258  -0.142  -2.286  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.017   0.205  -3.015  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.839   0.061  -2.341  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.943  -0.387  -0.981  1.00  0.00           C  
HETATM    9  C9  UNL     1      13.146  -0.663  -0.037  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.695  -0.645   0.006  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.290  -0.152   1.411  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.790  -0.918   2.512  1.00  0.00           C  
HETATM   13  C13 UNL     1      11.092  -1.642   3.359  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.634  -1.854   3.359  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.981  -1.364   2.145  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.048  -0.496   1.953  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.303   0.318   2.922  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.829   0.042   2.964  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.215   0.128   1.591  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.698  -0.902   0.636  1.00  0.00           C  
HETATM   21  O1  UNL     1       6.042  -2.010   0.950  1.00  0.00           O  
HETATM   22  S1  UNL     1       5.777  -0.471  -1.138  1.00  0.00           S  
HETATM   23  C21 UNL     1       4.273   0.622  -1.420  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.144  -0.351  -1.455  1.00  0.00           C  
HETATM   25  N1  UNL     1       1.855   0.235  -1.455  1.00  0.00           N  
HETATM   26  C23 UNL     1       1.441   1.014  -0.345  1.00  0.00           C  
HETATM   27  O2  UNL     1       2.147   1.314   0.604  1.00  0.00           O  
HETATM   28  C24 UNL     1      -0.018   1.456  -0.307  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.681   0.144  -0.722  1.00  0.00           C  
HETATM   30  N2  UNL     1      -2.013   0.024  -0.281  1.00  0.00           N  
HETATM   31  C26 UNL     1      -2.194  -0.079   1.128  1.00  0.00           C  
HETATM   32  O3  UNL     1      -1.134  -0.022   1.847  1.00  0.00           O  
HETATM   33  C27 UNL     1      -3.496  -0.267   1.847  1.00  0.00           C  
HETATM   34  O4  UNL     1      -3.407  -1.013   2.982  1.00  0.00           O  
HETATM   35  C28 UNL     1      -4.502  -0.622   0.838  1.00  0.00           C  
HETATM   36  C29 UNL     1      -4.142  -1.808   0.010  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.803   0.674   0.057  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.861  -1.024   1.487  1.00  0.00           C  
HETATM   39  O5  UNL     1      -6.654  -1.384   0.354  1.00  0.00           O  
HETATM   40  P1  UNL     1      -8.257  -1.518   0.799  1.00  0.00           P  
HETATM   41  O6  UNL     1      -9.105  -2.271  -0.193  1.00  0.00           O  
HETATM   42  O7  UNL     1      -8.392  -2.141   2.333  1.00  0.00           O  
HETATM   43  O8  UNL     1      -8.713   0.160   0.845  1.00  0.00           O  
HETATM   44  P2  UNL     1      -8.925   0.582  -0.859  1.00  0.00           P  
HETATM   45  O9  UNL     1      -7.826   0.052  -1.610  1.00  0.00           O  
HETATM   46  O10 UNL     1      -8.759   2.320  -0.850  1.00  0.00           O  
HETATM   47  O11 UNL     1     -10.429   0.197  -1.241  1.00  0.00           O  
HETATM   48  C32 UNL     1     -10.949   0.726  -2.420  1.00  0.00           C  
HETATM   49  C33 UNL     1     -12.203   1.368  -1.780  1.00  0.00           C  
HETATM   50  O12 UNL     1     -12.551   0.375  -0.801  1.00  0.00           O  
HETATM   51  C34 UNL     1     -13.627   1.018  -0.155  1.00  0.00           C  
HETATM   52  N3  UNL     1     -14.363  -0.083   0.429  1.00  0.00           N  
HETATM   53  C35 UNL     1     -13.813  -1.279   0.813  1.00  0.00           C  
HETATM   54  N4  UNL     1     -14.757  -2.094   1.308  1.00  0.00           N  
HETATM   55  C36 UNL     1     -15.916  -1.433   1.241  1.00  0.00           C  
HETATM   56  C37 UNL     1     -17.200  -1.788   1.614  1.00  0.00           C  
HETATM   57  N5  UNL     1     -17.418  -3.085   2.174  1.00  0.00           N  
HETATM   58  N6  UNL     1     -18.195  -0.926   1.449  1.00  0.00           N  
HETATM   59  C38 UNL     1     -17.929   0.290   0.917  1.00  0.00           C  
HETATM   60  N7  UNL     1     -16.693   0.646   0.551  1.00  0.00           N  
HETATM   61  C39 UNL     1     -15.657  -0.175   0.694  1.00  0.00           C  
HETATM   62  C40 UNL     1     -14.375   1.757  -1.227  1.00  0.00           C  
HETATM   63  O13 UNL     1     -14.322   3.117  -0.951  1.00  0.00           O  
HETATM   64  C41 UNL     1     -13.462   1.462  -2.495  1.00  0.00           C  
HETATM   65  O14 UNL     1     -13.880   0.225  -2.991  1.00  0.00           O  
HETATM   66  P3  UNL     1     -14.524   0.357  -4.538  1.00  0.00           P  
HETATM   67  O15 UNL     1     -15.221  -0.924  -4.908  1.00  0.00           O  
HETATM   68  O16 UNL     1     -13.346   0.700  -5.678  1.00  0.00           O  
HETATM   69  O17 UNL     1     -15.698   1.577  -4.580  1.00  0.00           O  
HETATM   70  O18 UNL     1      11.211   0.351  -0.907  1.00  0.00           O  
HETATM   71  O19 UNL     1      10.237  -0.217  -1.582  1.00  0.00           O  
HETATM   72  H1  UNL     1      19.402  -1.004   0.838  1.00  0.00           H  
HETATM   73  H2  UNL     1      18.151  -0.806   2.152  1.00  0.00           H  
HETATM   74  H3  UNL     1      19.237   0.577   1.645  1.00  0.00           H  
HETATM   75  H4  UNL     1      16.969   0.837   0.674  1.00  0.00           H  
HETATM   76  H5  UNL     1      17.057  -0.854   0.102  1.00  0.00           H  
HETATM   77  H6  UNL     1      18.972   1.347  -0.792  1.00  0.00           H  
HETATM   78  H7  UNL     1      18.835  -0.298  -1.455  1.00  0.00           H  
HETATM   79  H8  UNL     1      17.711   1.330  -2.907  1.00  0.00           H  
HETATM   80  H9  UNL     1      16.667   1.849  -1.479  1.00  0.00           H  
HETATM   81  H10 UNL     1      16.903  -0.700  -3.154  1.00  0.00           H  
HETATM   82  H11 UNL     1      16.159  -0.961  -1.607  1.00  0.00           H  
HETATM   83  H12 UNL     1      15.032   0.548  -4.028  1.00  0.00           H  
HETATM   84  H13 UNL     1      12.950   0.275  -2.837  1.00  0.00           H  
HETATM   85  H14 UNL     1      15.053  -0.469  -0.615  1.00  0.00           H  
HETATM   86  H15 UNL     1      13.635  -0.967   0.952  1.00  0.00           H  
HETATM   87  H16 UNL     1      11.254  -1.621  -0.191  1.00  0.00           H  
HETATM   88  H17 UNL     1      11.943   0.887   1.439  1.00  0.00           H  
HETATM   89  H18 UNL     1      10.334   0.276   1.416  1.00  0.00           H  
HETATM   90  H19 UNL     1      12.925  -0.898   2.718  1.00  0.00           H  
HETATM   91  H20 UNL     1      11.640  -2.157   4.188  1.00  0.00           H  
HETATM   92  H21 UNL     1       9.154  -1.351   4.262  1.00  0.00           H  
HETATM   93  H22 UNL     1       9.490  -2.978   3.530  1.00  0.00           H  
HETATM   94  H23 UNL     1       9.357  -1.866   1.193  1.00  0.00           H  
HETATM   95  H24 UNL     1       7.855  -0.252   0.876  1.00  0.00           H  
HETATM   96  H25 UNL     1       7.741   0.188   3.928  1.00  0.00           H  
HETATM   97  H26 UNL     1       7.436   1.413   2.629  1.00  0.00           H  
HETATM   98  H27 UNL     1       5.576  -0.907   3.450  1.00  0.00           H  
HETATM   99  H28 UNL     1       5.398   0.883   3.596  1.00  0.00           H  
HETATM  100  H29 UNL     1       5.368   1.170   1.192  1.00  0.00           H  
HETATM  101  H30 UNL     1       4.104   0.061   1.737  1.00  0.00           H  
HETATM  102  H31 UNL     1       4.445   1.141  -2.370  1.00  0.00           H  
HETATM  103  H32 UNL     1       4.209   1.306  -0.564  1.00  0.00           H  
HETATM  104  H33 UNL     1       3.220  -1.025  -2.342  1.00  0.00           H  
HETATM  105  H34 UNL     1       3.207  -0.996  -0.535  1.00  0.00           H  
HETATM  106  H35 UNL     1       1.222   0.091  -2.268  1.00  0.00           H  
HETATM  107  H36 UNL     1      -0.122   2.251  -1.048  1.00  0.00           H  
HETATM  108  H37 UNL     1      -0.284   1.785   0.692  1.00  0.00           H  
HETATM  109  H38 UNL     1      -0.717   0.255  -1.878  1.00  0.00           H  
HETATM  110  H39 UNL     1      -0.045  -0.736  -0.470  1.00  0.00           H  
HETATM  111  H40 UNL     1      -2.767   0.015  -0.985  1.00  0.00           H  
HETATM  112  H41 UNL     1      -3.766   0.814   2.186  1.00  0.00           H  
HETATM  113  H42 UNL     1      -2.702  -1.745   2.828  1.00  0.00           H  
HETATM  114  H43 UNL     1      -3.039  -2.069   0.096  1.00  0.00           H  
HETATM  115  H44 UNL     1      -4.394  -1.709  -1.074  1.00  0.00           H  
HETATM  116  H45 UNL     1      -4.644  -2.748   0.318  1.00  0.00           H  
HETATM  117  H46 UNL     1      -5.708   1.177   0.557  1.00  0.00           H  
HETATM  118  H47 UNL     1      -4.014   1.434   0.196  1.00  0.00           H  
HETATM  119  H48 UNL     1      -4.997   0.524  -0.991  1.00  0.00           H  
HETATM  120  H49 UNL     1      -6.301  -0.137   1.925  1.00  0.00           H  
HETATM  121  H50 UNL     1      -5.672  -1.808   2.186  1.00  0.00           H  
HETATM  122  H51 UNL     1      -8.485  -1.490   3.068  1.00  0.00           H  
HETATM  123  H52 UNL     1      -8.353   2.557  -0.020  1.00  0.00           H  
HETATM  124  H53 UNL     1     -10.278   1.527  -2.738  1.00  0.00           H  
HETATM  125  H54 UNL     1     -11.218   0.008  -3.191  1.00  0.00           H  
HETATM  126  H55 UNL     1     -11.902   2.293  -1.286  1.00  0.00           H  
HETATM  127  H56 UNL     1     -13.203   1.593   0.642  1.00  0.00           H  
HETATM  128  H57 UNL     1     -12.756  -1.520   0.724  1.00  0.00           H  
HETATM  129  H58 UNL     1     -17.496  -3.131   3.189  1.00  0.00           H  
HETATM  130  H59 UNL     1     -17.497  -3.869   1.515  1.00  0.00           H  
HETATM  131  H60 UNL     1     -18.746   0.959   0.797  1.00  0.00           H  
HETATM  132  H61 UNL     1     -15.392   1.423  -1.425  1.00  0.00           H  
HETATM  133  H62 UNL     1     -13.418   3.470  -1.107  1.00  0.00           H  
HETATM  134  H63 UNL     1     -13.611   2.302  -3.160  1.00  0.00           H  
HETATM  135  H64 UNL     1     -12.944  -0.138  -6.026  1.00  0.00           H  
HETATM  136  H65 UNL     1     -15.404   2.370  -4.048  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3   75   76
CONECT    3    4   77   78
CONECT    4    5   79   80
CONECT    5    6   81   82
CONECT    6    7    7   83
CONECT    7    8   84
CONECT    8    9    9   85
CONECT    9   10   86
CONECT   10   11   70   87
CONECT   11   12   88   89
CONECT   12   13   13   90
CONECT   13   14   91
CONECT   14   15   92   93
CONECT   15   16   16   94
CONECT   16   17   95
CONECT   17   18   96   97
CONECT   18   19   98   99
CONECT   19   20  100  101
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  102  103
CONECT   24   25  104  105
CONECT   25   26  106
CONECT   26   27   27   28
CONECT   28   29  107  108
CONECT   29   30  109  110
CONECT   30   31  111
CONECT   31   32   32   33
CONECT   33   34   35  112
CONECT   34  113
CONECT   35   36   37   38
CONECT   36  114  115  116
CONECT   37  117  118  119
CONECT   38   39  120  121
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  122
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  123
CONECT   47   48
CONECT   48   49  124  125
CONECT   49   50   64  126
CONECT   50   51
CONECT   51   52   62  127
CONECT   52   53   61
CONECT   53   54   54  128
CONECT   54   55
CONECT   55   56   56   61
CONECT   56   57   58
CONECT   57  129  130
CONECT   58   59   59
CONECT   59   60  131
CONECT   60   61   61
CONECT   62   63   64  132
CONECT   63  133
CONECT   64   65  134
CONECT   65   66
CONECT   66   67   67   68   69
CONECT   68  135
CONECT   69  136
CONECT   70   71
END

HMDB0301658
     RDKit          3D
(20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,...
136138  0  0  0  0  0  0  0  0999 V2000
   18.7052   -0.2941    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6510    0.0852    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2621    0.5579   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1484    0.9969   -1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2580   -0.1423   -2.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0174    0.2047   -3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8389    0.0613   -2.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9426   -0.3867   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1456   -0.6633   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6947   -0.6452    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -0.1515    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7904   -0.9177    2.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0922   -1.6418    3.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344   -1.8544    3.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810   -1.3643    2.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483   -0.4961    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    0.3181    2.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8292    0.0421    2.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    0.1281    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983   -0.9024    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -2.0105    0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767   -0.4706   -1.1380 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730    0.6218   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -0.3513   -1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    0.2352   -1.4551 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    1.0139   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    1.3142    0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.4559   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    0.1437   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132    0.0244   -0.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -0.0787    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -0.0224    1.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   -0.2671    1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -1.0129    2.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017   -0.6216    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -1.8081    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8029    0.6739    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607   -1.0242    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535   -1.3845    0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2570   -1.5185    0.7985 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.1053   -2.2711   -0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3917   -2.1405    2.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7125    0.1604    0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9253    0.5820   -0.8593 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8259    0.0517   -1.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7592    2.3203   -0.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4290    0.1971   -1.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9489    0.7263   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2032    1.3685   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5515    0.3752   -0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6272    1.0178   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3633   -0.0834    0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8128   -1.2785    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7572   -2.0935    1.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9165   -1.4325    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2000   -1.7883    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4179   -3.0854    2.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1952   -0.9256    1.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9288    0.2895    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6930    0.6455    0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6566   -0.1755    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3748    1.7569   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3215    3.1173   -0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4622    1.4622   -2.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8803    0.2249   -2.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5241    0.3570   -4.5384 P   0  0  0  0  0  5  0  0  0  0  0  0
  -15.2215   -0.9235   -4.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3460    0.7000   -5.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6976    1.5766   -4.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2107    0.3511   -0.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2375   -0.2174   -1.5823 O   0  0  0  0  0  1  0  0  0  0  0  0
   19.4023   -1.0044    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1515   -0.8061    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2374    0.5768    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9685    0.8369    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0573   -0.8538    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9720    1.3471   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8352   -0.2977   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7106    1.3296   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6671    1.8490   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032   -0.7000   -3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1589   -0.9611   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0315    0.5481   -4.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9498    0.2747   -2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0529   -0.4692   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6354   -0.9671    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2542   -1.6208   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9431    0.8872    1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341    0.2761    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252   -0.8978    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6397   -2.1567    4.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4899   -2.9781    3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3565   -1.8658    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555   -0.2517    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7413    0.1877    3.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357    1.4131    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763   -0.9070    3.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    0.8825    3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678    1.1696    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    0.0608    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    1.1406   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    1.3058   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -1.0246   -2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.9956   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    0.0908   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7168    0.2549   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 99  1  0
 19100  1  0
 19101  1  0
 23102  1  0
 23103  1  0
 24104  1  0
 24105  1  0
 25106  1  0
 28107  1  0
 28108  1  0
 29109  1  0
 29110  1  0
 30111  1  0
 33112  1  0
 34113  1  0
 36114  1  0
 36115  1  0
 36116  1  0
 37117  1  0
 37118  1  0
 37119  1  0
 38120  1  0
 38121  1  0
 42122  1  0
 46123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 51127  1  0
 53128  1  0
 57129  1  0
 57130  1  0
 59131  1  0
 62132  1  0
 63133  1  0
 64134  1  0
 68135  1  0
 69136  1  0
M  RAD  1  71   2
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[20-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)-20-oxoicosa-6,8,12,15-tetraen-10-yl]peroxy	Generator

Chemical Formula

C₄₁H₆₅N₇O₁₉P₃S

Average Molecular Weight

1084.98

Monoisotopic Molecular Weight

1084.326880069

IUPAC Name

(20-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-20-oxoicosa-6,8,12,15-tetraen-10-yl)peroxy

Traditional Name

[20-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-20-oxoicosa-6,8,12,15-tetraen-10-yl]peroxy

CAS Registry Number

Not Available

SMILES

CCCCCC=CC=CC(CC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[O]

InChI Identifier

InChI=1S/C41H65N7O19P3S/c1-4-5-6-7-9-12-15-18-29(65-54)19-16-13-10-8-11-14-17-20-32(50)71-24-23-43-31(49)21-22-44-39(53)36(52)41(2,3)26-63-70(60,61)67-69(58,59)62-25-30-35(66-68(55,56)57)34(51)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-13,15-16,18,27-30,34-36,40,51-52H,4-7,10,14,17,19-26H2,1-3H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)

InChI Key

WDVVVUKRYYZVNR-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.74	ALOGPS
logP	0.23	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	372.86 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	261.26 m³·mol⁻¹	ChemAxon
Polarizability	108.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	306.33	32859911
AllCCS	[M+H-H2O]+	306.883	32859911
AllCCS	[M+Na]+	305.617	32859911
AllCCS	[M+NH4]+	305.782	32859911
AllCCS	[M-H]-	317.895	32859911
AllCCS	[M+Na-2H]-	324.06	32859911
AllCCS	[M+HCOO]-	330.725	32859911
DeepCCS	[M+H]+	267.144	30932474
DeepCCS	[M-H]-	265.261	30932474
DeepCCS	[M-2H]-	299.292	30932474
DeepCCS	[M+Na]+	273.314	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA 10V, Positive-QTOF	splash10-0udi-9000000111-2c414572218abd929648	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA 20V, Positive-QTOF	splash10-001i-5100000209-af31f48d30ddc9fb3562	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA 40V, Positive-QTOF	splash10-004i-0200890000-a32f488262c5f8834e81	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA 10V, Negative-QTOF	splash10-0udi-9000000001-650ab88069afc56e2b34	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA 20V, Negative-QTOF	splash10-0v0r-9012100203-52740044fd1304a7fdb7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA 40V, Negative-QTOF	splash10-0ffc-9000200202-90db7083141e5903fc60	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Abe T, Fujino T, Fukuyama R, Minoshima S, Shimizu N, Toh H, Suzuki H, Yamamoto T: Human long-chain acyl-CoA synthetase: structure and chromosomal location. J Biochem. 1992 Jan;111(1):123-8. [PubMed:1607358 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for (20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA (HMDB0301658)

MOL for HMDB0301658 ((20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA)

3D MOL for HMDB0301658 ((20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA)

3D SDF for HMDB0301658 ((20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA)

3D-SDF for HMDB0301658 ((20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA)

PDB for HMDB0301658 ((20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA)

3D PDB for HMDB0301658 ((20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA)

SMILES for HMDB0301658 ((20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA)

INCHI for HMDB0301658 ((20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA)

Structure for HMDB0301658 ((20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA)

3D Structure for HMDB0301658 ((20‐{[1‐Carboxylato‐3‐(trimethylammonio)propan‐2‐ yl]oxy}‐20‐oxoicosa‐6,8,12,15‐tetraen‐10‐yl)peroxy-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra