Hmdb loader

Showing metabocard for Triricinolein (HMDB0038061)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:20:41 UTC
Update Date2022-03-07 02:55:37 UTC
HMDB IDHMDB0038061
Secondary Accession Numbers
  • HMDB38061
Metabolite Identification
Common NameTriricinolein
DescriptionTriricinolein belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review a significant number of articles have been published on Triricinolein.
Structure
Data?1563863134
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038061 (Triricinolein)


  Mrv0541 05061310122D          

 66 65  0  0  0  0            999 V2000
   23.6814    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733   -8.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9288    2.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -8.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2599    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999    1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -7.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5073    2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6190    3.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7165   -1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7442    4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855   -1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1589    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001   -2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9916    4.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0038061 (Triricinolein)

HMDB0038061
     RDKit          3D
Triricinolein
170169  0  0  0  0  0  0  0  0999 V2000
   -5.4871   -1.0986   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -0.1971   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -0.6238   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    0.1995   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    0.1537   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    0.1305    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -1.1384    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -1.7793    0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -0.8725    2.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -0.3614    3.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.9190    4.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4320   -2.8537    3.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7894    0.4689    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.2531    2.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934    1.3985    0.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    2.0604    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5491    1.8354    5.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    1.1644    7.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038061 (Triricinolein)


  Mrv0541 05061310122D          

 66 65  0  0  0  0            999 V2000
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 56 47  1  0  0  0  0
 57 48  1  0  0  0  0
 58 51  1  0  0  0  0
 59 52  1  0  0  0  0
 60 53  1  0  0  0  0
 61 55  2  0  0  0  0
 62 56  2  0  0  0  0
 63 57  2  0  0  0  0
 64 49  1  0  0  0  0
 64 55  1  0  0  0  0
 65 50  1  0  0  0  0
 65 56  1  0  0  0  0
 66 54  1  0  0  0  0
 66 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038061

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(O)C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CC(O)CCCCCC)OC(=O)CCCCCCC\C=C\CC(O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27+

> <INCHI_KEY>
ZEMPKEQAKRGZGQ-YAFIDQONSA-N

> <FORMULA>
C57H104O9

> <MOLECULAR_WEIGHT>
933.4303

> <EXACT_MASS>
932.768034926

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
121.03516418372473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(9E)-12-hydroxyoctadec-9-enoyl]oxy}-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propyl (9Z)-12-hydroxyoctadec-9-enoate

> <ALOGPS_LOGP>
9.54

> <JCHEM_LOGP>
16.345639123333335

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.401256348683585

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.401256348683585

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8339684132006674

> <JCHEM_POLAR_SURFACE_AREA>
139.58999999999997

> <JCHEM_REFRACTIVITY>
277.25459999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(9E)-12-hydroxyoctadec-9-enoyl]oxy}-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propyl (9Z)-12-hydroxyoctadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038061 (Triricinolein)

HMDB0038061
     RDKit          3D
Triricinolein
170169  0  0  0  0  0  0  0  0999 V2000
   -5.4871   -1.0986   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -0.1971   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -0.6238   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    0.1995   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    0.1537   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    0.1305    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -1.1384    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -1.7793    0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -0.8725    2.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -0.3614    3.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.9190    4.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -2.1499    5.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -3.2284    5.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -3.7369    4.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -2.8537    3.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -2.2794    4.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -1.4523    3.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.3106    2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    0.4689    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.2531    2.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934    1.3985    0.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    2.0604    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    2.9449   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    2.0761   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    2.7506   -2.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    2.0487   -3.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    0.8728   -3.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    2.6233   -5.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    1.6548   -6.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    0.4291   -6.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -0.5319   -7.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -0.9872   -6.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -1.6654   -5.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420   -2.9323   -5.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -3.4911   -4.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -3.7167   -3.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -3.4242   -3.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -4.7416   -3.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -5.6209   -4.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -5.4466   -2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   -6.6793   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -6.7072   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107   -5.9119   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892   -4.4534   -1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5957   -3.7735   -2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    3.9961   -0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    5.3313   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    5.5041   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    6.4648   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    5.9348    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    6.9778    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    7.6467    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    6.6092   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    5.9154    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    6.8890    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    6.1285    1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    6.4845    2.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009    5.7830    3.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    5.2660    4.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    6.3572    5.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925    4.5403    6.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5291    3.3182    5.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    2.3074    4.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    1.8354    5.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    1.1644    7.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -0.0634    6.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1021   -0.7032   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -1.1335   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798   -2.1337   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789    0.8257   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    0.0726   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.7202   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -0.4962   -3.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    0.0982   -2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    1.3267   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.0416   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -0.7084   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    0.4472    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    0.9772    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -1.8004    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.8829    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -1.7678    3.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -0.0678    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    0.5797    3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.4152    5.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -1.9021    6.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -2.6028    4.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -4.1178    5.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -3.0090    6.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -4.0803    3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -4.7104    4.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -3.5398    2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -2.1006    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -3.1354    4.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -1.6429    5.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -1.0498    4.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -2.0640    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -0.7250    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    0.3802    3.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064    1.2512   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    2.6122    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    3.3452   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    1.7174   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    1.1658   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    3.5540   -5.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    2.9255   -5.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    1.3778   -5.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    2.2056   -6.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -0.0450   -5.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    0.7885   -7.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    0.0246   -8.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -1.3835   -7.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -1.7198   -7.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -0.1769   -6.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -1.9608   -5.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.0130   -4.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -3.6706   -6.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -2.7478   -5.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -3.7492   -3.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -4.1370   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -3.0490   -4.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -2.7819   -2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856   -4.6976   -3.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -5.4879   -4.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592   -4.7841   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -5.7743   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -7.4280   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -7.2986   -2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356   -6.5626   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6970   -7.8281   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006   -6.0202   -3.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439   -6.3260   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849   -4.3391   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971   -3.8700   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2645   -3.5641   -3.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157   -4.4114   -2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    6.9902   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    7.2180    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876    5.5272    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    5.0722    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    7.7676    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    6.4818    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5919    8.0679   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    5.8542   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    7.1641   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    5.1972   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    5.3377    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    7.7004    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    7.3818   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    5.2961    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4451    4.9725    3.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741    6.5033    4.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    4.6655    4.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    6.7137    5.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841    5.2432    6.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    4.2684    6.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3132    3.5403    4.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950    2.8358    6.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825    2.6773    4.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2254    1.4503    4.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    2.7450    6.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    1.2091    5.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325    1.8789    7.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.8867    7.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877   -0.9776    6.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195    0.1203    6.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -0.2413    7.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0038061 (Triricinolein)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      44.205   4.253   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.467   1.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.830 -16.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.800   4.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.218   2.721   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.674 -15.213   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.552   3.983   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.186   2.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.923 -14.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.147   4.614   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.435   2.992   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.767 -12.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.279   6.236   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.489   6.236   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.137  -3.047   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.123   7.768   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.894   5.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.386  -2.145   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.030   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.294  -4.579   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.718   8.399   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.142   6.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.230  -0.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.186   3.803   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.835   5.965   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.045  -5.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.469   7.498   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.547   5.876   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.479   0.288   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.898   3.713   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.840   2.361   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.015 -11.879   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.591   3.172   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.586   5.064   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.201  -7.012   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.064   8.128   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.796   6.777   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.323   1.820   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.493   4.343   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.089   3.262   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.859 -10.346   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.840   4.073   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.742   3.532   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.952  -7.913   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.815   7.227   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.201   6.146   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.572   2.721   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.757   7.588   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.103   7.317   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.245   3.442   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.494   2.631   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.108  -9.445   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.508   6.687   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.411   7.858   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.450   7.047   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.416   4.253   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      36.401   1.910   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.650   1.099   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      17.513 -10.076   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      26.254   9.390   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      18.294   8.579   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      20.011   4.884   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      25.162   6.957   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      19.854   6.416   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      22.664   5.154   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   31                                                       
CONECT   11    8   32                                                       
CONECT   12    9   33                                                       
CONECT   13   16   19                                                       
CONECT   14   17   20                                                       
CONECT   15   18   21                                                       
CONECT   16   13   22                                                       
CONECT   17   14   23                                                       
CONECT   18   15   24                                                       
CONECT   19   13   25                                                       
CONECT   20   14   26                                                       
CONECT   21   15   27                                                       
CONECT   22   16   28                                                       
CONECT   23   17   29                                                       
CONECT   24   18   30                                                       
CONECT   25   19   34                                                       
CONECT   26   20   35                                                       
CONECT   27   21   36                                                       
CONECT   28   22   37                                                       
CONECT   29   23   38                                                       
CONECT   30   24   39                                                       
CONECT   31   10   40                                                       
CONECT   32   11   41                                                       
CONECT   33   12   42                                                       
CONECT   34   25   43                                                       
CONECT   35   26   44                                                       
CONECT   36   27   45                                                       
CONECT   37   28   46                                                       
CONECT   38   29   47                                                       
CONECT   39   30   48                                                       
CONECT   40   31   51                                                       
CONECT   41   32   52                                                       
CONECT   42   33   53                                                       
CONECT   43   34   51                                                       
CONECT   44   35   52                                                       
CONECT   45   36   53                                                       
CONECT   46   37   55                                                       
CONECT   47   38   56                                                       
CONECT   48   39   57                                                       
CONECT   49   54   64                                                       
CONECT   50   54   65                                                       
CONECT   51   40   43   58                                                  
CONECT   52   41   44   59                                                  
CONECT   53   42   45   60                                                  
CONECT   54   49   50   66                                                  
CONECT   55   46   61   64                                                  
CONECT   56   47   62   65                                                  
CONECT   57   48   63   66                                                  
CONECT   58   51                                                            
CONECT   59   52                                                            
CONECT   60   53                                                            
CONECT   61   55                                                            
CONECT   62   56                                                            
CONECT   63   57                                                            
CONECT   64   49   55                                                       
CONECT   65   50   56                                                       
CONECT   66   54   57                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END
Download

3D PDB for HMDB0038061 (Triricinolein)

COMPND    HMDB0038061
HETATM    1  C1  UNL     1      -5.487  -1.099  -1.475  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.310  -0.197  -1.274  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.095  -0.624  -2.071  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.908   0.200  -1.836  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.046   0.154  -0.684  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.418   0.131   0.726  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.851  -1.138   1.365  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.909  -1.779   0.836  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.210  -0.872   2.850  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.115  -0.361   3.633  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.632  -0.919   4.716  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.148  -2.150   5.281  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.136  -3.228   5.431  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.547  -3.737   4.245  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.432  -2.854   3.449  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.579  -2.279   4.256  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.494  -1.452   3.412  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.800  -0.311   2.729  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.789   0.469   1.900  1.00  0.00           C  
HETATM   20  O2  UNL     1       5.014   0.253   2.068  1.00  0.00           O  
HETATM   21  O3  UNL     1       3.393   1.399   0.966  1.00  0.00           O  
HETATM   22  C19 UNL     1       4.417   2.060   0.230  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.886   2.945  -0.842  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.084   2.076  -1.801  1.00  0.00           C  
HETATM   25  O4  UNL     1       2.734   2.751  -2.976  1.00  0.00           O  
HETATM   26  C22 UNL     1       1.963   2.049  -3.922  1.00  0.00           C  
HETATM   27  O5  UNL     1       1.643   0.873  -3.592  1.00  0.00           O  
HETATM   28  C23 UNL     1       1.551   2.623  -5.214  1.00  0.00           C  
HETATM   29  C24 UNL     1       0.805   1.655  -6.082  1.00  0.00           C  
HETATM   30  C25 UNL     1       1.575   0.429  -6.434  1.00  0.00           C  
HETATM   31  C26 UNL     1       0.820  -0.532  -7.322  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.473  -0.987  -6.754  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.459  -1.665  -5.449  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.342  -2.932  -5.363  1.00  0.00           C  
HETATM   35  C30 UNL     1       0.236  -3.491  -4.015  1.00  0.00           C  
HETATM   36  C31 UNL     1       1.184  -3.717  -3.162  1.00  0.00           C  
HETATM   37  C32 UNL     1       2.580  -3.424  -3.453  1.00  0.00           C  
HETATM   38  C33 UNL     1       3.364  -4.742  -3.338  1.00  0.00           C  
HETATM   39  O6  UNL     1       2.763  -5.621  -4.331  1.00  0.00           O  
HETATM   40  C34 UNL     1       3.143  -5.447  -2.051  1.00  0.00           C  
HETATM   41  C35 UNL     1       3.948  -6.679  -1.937  1.00  0.00           C  
HETATM   42  C36 UNL     1       5.374  -6.707  -1.635  1.00  0.00           C  
HETATM   43  C37 UNL     1       6.411  -5.912  -2.289  1.00  0.00           C  
HETATM   44  C38 UNL     1       6.489  -4.453  -1.950  1.00  0.00           C  
HETATM   45  C39 UNL     1       7.596  -3.773  -2.763  1.00  0.00           C  
HETATM   46  O7  UNL     1       3.085   3.996  -0.401  1.00  0.00           O  
HETATM   47  C40 UNL     1       3.453   5.331  -0.695  1.00  0.00           C  
HETATM   48  O8  UNL     1       4.504   5.504  -1.348  1.00  0.00           O  
HETATM   49  C41 UNL     1       2.608   6.465  -0.238  1.00  0.00           C  
HETATM   50  C42 UNL     1       1.553   5.935   0.675  1.00  0.00           C  
HETATM   51  C43 UNL     1       0.597   6.978   1.202  1.00  0.00           C  
HETATM   52  C44 UNL     1      -0.160   7.647   0.063  1.00  0.00           C  
HETATM   53  C45 UNL     1      -0.953   6.609  -0.715  1.00  0.00           C  
HETATM   54  C46 UNL     1      -1.960   5.915   0.180  1.00  0.00           C  
HETATM   55  C47 UNL     1      -2.969   6.889   0.736  1.00  0.00           C  
HETATM   56  C48 UNL     1      -3.894   6.129   1.627  1.00  0.00           C  
HETATM   57  C49 UNL     1      -4.000   6.485   2.902  1.00  0.00           C  
HETATM   58  C50 UNL     1      -4.901   5.783   3.882  1.00  0.00           C  
HETATM   59  C51 UNL     1      -4.047   5.266   4.994  1.00  0.00           C  
HETATM   60  O9  UNL     1      -3.406   6.357   5.598  1.00  0.00           O  
HETATM   61  C52 UNL     1      -4.793   4.540   6.059  1.00  0.00           C  
HETATM   62  C53 UNL     1      -5.529   3.318   5.562  1.00  0.00           C  
HETATM   63  C54 UNL     1      -4.582   2.307   4.949  1.00  0.00           C  
HETATM   64  C55 UNL     1      -3.549   1.835   5.916  1.00  0.00           C  
HETATM   65  C56 UNL     1      -4.089   1.164   7.134  1.00  0.00           C  
HETATM   66  C57 UNL     1      -4.901  -0.063   6.886  1.00  0.00           C  
HETATM   67  H1  UNL     1      -6.102  -0.703  -2.306  1.00  0.00           H  
HETATM   68  H2  UNL     1      -6.156  -1.134  -0.580  1.00  0.00           H  
HETATM   69  H3  UNL     1      -5.180  -2.134  -1.780  1.00  0.00           H  
HETATM   70  H4  UNL     1      -4.579   0.826  -1.775  1.00  0.00           H  
HETATM   71  H5  UNL     1      -4.172   0.073  -0.248  1.00  0.00           H  
HETATM   72  H6  UNL     1      -2.918  -1.720  -1.983  1.00  0.00           H  
HETATM   73  H7  UNL     1      -3.404  -0.496  -3.155  1.00  0.00           H  
HETATM   74  H8  UNL     1      -1.192   0.098  -2.758  1.00  0.00           H  
HETATM   75  H9  UNL     1      -2.187   1.327  -2.006  1.00  0.00           H  
HETATM   76  H10 UNL     1      -0.286   1.042  -0.844  1.00  0.00           H  
HETATM   77  H11 UNL     1      -0.272  -0.708  -0.833  1.00  0.00           H  
HETATM   78  H12 UNL     1      -0.478   0.447   1.312  1.00  0.00           H  
HETATM   79  H13 UNL     1      -2.124   0.977   1.007  1.00  0.00           H  
HETATM   80  H14 UNL     1      -0.933  -1.800   1.422  1.00  0.00           H  
HETATM   81  H15 UNL     1      -3.674  -1.883   1.442  1.00  0.00           H  
HETATM   82  H16 UNL     1      -2.736  -1.768   3.174  1.00  0.00           H  
HETATM   83  H17 UNL     1      -3.019  -0.068   2.788  1.00  0.00           H  
HETATM   84  H18 UNL     1      -0.617   0.580   3.326  1.00  0.00           H  
HETATM   85  H19 UNL     1       0.220  -0.415   5.243  1.00  0.00           H  
HETATM   86  H20 UNL     1      -1.618  -1.902   6.296  1.00  0.00           H  
HETATM   87  H21 UNL     1      -2.007  -2.603   4.711  1.00  0.00           H  
HETATM   88  H22 UNL     1      -0.727  -4.118   5.862  1.00  0.00           H  
HETATM   89  H23 UNL     1       0.576  -3.009   6.288  1.00  0.00           H  
HETATM   90  H24 UNL     1      -0.269  -4.080   3.518  1.00  0.00           H  
HETATM   91  H25 UNL     1       1.092  -4.710   4.450  1.00  0.00           H  
HETATM   92  H26 UNL     1       1.946  -3.540   2.694  1.00  0.00           H  
HETATM   93  H27 UNL     1       0.948  -2.101   2.846  1.00  0.00           H  
HETATM   94  H28 UNL     1       3.191  -3.135   4.664  1.00  0.00           H  
HETATM   95  H29 UNL     1       2.212  -1.643   5.086  1.00  0.00           H  
HETATM   96  H30 UNL     1       4.291  -1.050   4.112  1.00  0.00           H  
HETATM   97  H31 UNL     1       4.027  -2.064   2.647  1.00  0.00           H  
HETATM   98  H32 UNL     1       2.074  -0.725   2.002  1.00  0.00           H  
HETATM   99  H33 UNL     1       2.362   0.380   3.453  1.00  0.00           H  
HETATM  100  H34 UNL     1       5.006   1.251  -0.268  1.00  0.00           H  
HETATM  101  H35 UNL     1       5.035   2.612   0.973  1.00  0.00           H  
HETATM  102  H36 UNL     1       4.783   3.345  -1.410  1.00  0.00           H  
HETATM  103  H37 UNL     1       2.172   1.717  -1.252  1.00  0.00           H  
HETATM  104  H38 UNL     1       3.670   1.166  -2.038  1.00  0.00           H  
HETATM  105  H39 UNL     1       0.966   3.554  -5.020  1.00  0.00           H  
HETATM  106  H40 UNL     1       2.474   2.926  -5.772  1.00  0.00           H  
HETATM  107  H41 UNL     1      -0.134   1.378  -5.539  1.00  0.00           H  
HETATM  108  H42 UNL     1       0.472   2.206  -6.985  1.00  0.00           H  
HETATM  109  H43 UNL     1       2.044  -0.045  -5.583  1.00  0.00           H  
HETATM  110  H44 UNL     1       2.440   0.788  -7.081  1.00  0.00           H  
HETATM  111  H45 UNL     1       0.594   0.025  -8.259  1.00  0.00           H  
HETATM  112  H46 UNL     1       1.449  -1.384  -7.618  1.00  0.00           H  
HETATM  113  H47 UNL     1      -0.908  -1.720  -7.505  1.00  0.00           H  
HETATM  114  H48 UNL     1      -1.243  -0.177  -6.728  1.00  0.00           H  
HETATM  115  H49 UNL     1      -1.524  -1.961  -5.218  1.00  0.00           H  
HETATM  116  H50 UNL     1      -0.167  -1.013  -4.595  1.00  0.00           H  
HETATM  117  H51 UNL     1      -0.173  -3.671  -6.047  1.00  0.00           H  
HETATM  118  H52 UNL     1       1.320  -2.748  -5.770  1.00  0.00           H  
HETATM  119  H53 UNL     1      -0.792  -3.749  -3.696  1.00  0.00           H  
HETATM  120  H54 UNL     1       0.942  -4.137  -2.168  1.00  0.00           H  
HETATM  121  H55 UNL     1       2.805  -3.049  -4.446  1.00  0.00           H  
HETATM  122  H56 UNL     1       2.975  -2.782  -2.633  1.00  0.00           H  
HETATM  123  H57 UNL     1       4.386  -4.698  -3.650  1.00  0.00           H  
HETATM  124  H58 UNL     1       1.801  -5.488  -4.232  1.00  0.00           H  
HETATM  125  H59 UNL     1       3.259  -4.784  -1.159  1.00  0.00           H  
HETATM  126  H60 UNL     1       2.050  -5.774  -1.977  1.00  0.00           H  
HETATM  127  H61 UNL     1       3.404  -7.428  -1.229  1.00  0.00           H  
HETATM  128  H62 UNL     1       3.837  -7.299  -2.919  1.00  0.00           H  
HETATM  129  H63 UNL     1       5.436  -6.563  -0.479  1.00  0.00           H  
HETATM  130  H64 UNL     1       5.697  -7.828  -1.762  1.00  0.00           H  
HETATM  131  H65 UNL     1       6.401  -6.020  -3.421  1.00  0.00           H  
HETATM  132  H66 UNL     1       7.444  -6.326  -2.028  1.00  0.00           H  
HETATM  133  H67 UNL     1       6.885  -4.339  -0.873  1.00  0.00           H  
HETATM  134  H68 UNL     1       5.597  -3.870  -1.960  1.00  0.00           H  
HETATM  135  H69 UNL     1       7.887  -2.818  -2.304  1.00  0.00           H  
HETATM  136  H70 UNL     1       7.265  -3.564  -3.801  1.00  0.00           H  
HETATM  137  H71 UNL     1       8.516  -4.411  -2.783  1.00  0.00           H  
HETATM  138  H72 UNL     1       2.218   6.990  -1.137  1.00  0.00           H  
HETATM  139  H73 UNL     1       3.258   7.218   0.284  1.00  0.00           H  
HETATM  140  H74 UNL     1       2.088   5.527   1.575  1.00  0.00           H  
HETATM  141  H75 UNL     1       1.008   5.072   0.233  1.00  0.00           H  
HETATM  142  H76 UNL     1       1.199   7.768   1.692  1.00  0.00           H  
HETATM  143  H77 UNL     1      -0.069   6.482   1.912  1.00  0.00           H  
HETATM  144  H78 UNL     1      -0.806   8.461   0.406  1.00  0.00           H  
HETATM  145  H79 UNL     1       0.592   8.068  -0.627  1.00  0.00           H  
HETATM  146  H80 UNL     1      -0.333   5.854  -1.189  1.00  0.00           H  
HETATM  147  H81 UNL     1      -1.527   7.164  -1.481  1.00  0.00           H  
HETATM  148  H82 UNL     1      -2.507   5.197  -0.464  1.00  0.00           H  
HETATM  149  H83 UNL     1      -1.474   5.338   0.981  1.00  0.00           H  
HETATM  150  H84 UNL     1      -2.492   7.700   1.309  1.00  0.00           H  
HETATM  151  H85 UNL     1      -3.539   7.382  -0.084  1.00  0.00           H  
HETATM  152  H86 UNL     1      -4.476   5.296   1.253  1.00  0.00           H  
HETATM  153  H87 UNL     1      -3.389   7.337   3.224  1.00  0.00           H  
HETATM  154  H88 UNL     1      -5.445   4.973   3.362  1.00  0.00           H  
HETATM  155  H89 UNL     1      -5.674   6.503   4.246  1.00  0.00           H  
HETATM  156  H90 UNL     1      -3.235   4.665   4.533  1.00  0.00           H  
HETATM  157  H91 UNL     1      -2.695   6.714   5.031  1.00  0.00           H  
HETATM  158  H92 UNL     1      -5.584   5.243   6.440  1.00  0.00           H  
HETATM  159  H93 UNL     1      -4.176   4.268   6.909  1.00  0.00           H  
HETATM  160  H94 UNL     1      -6.313   3.540   4.836  1.00  0.00           H  
HETATM  161  H95 UNL     1      -5.995   2.836   6.444  1.00  0.00           H  
HETATM  162  H96 UNL     1      -4.083   2.677   4.039  1.00  0.00           H  
HETATM  163  H97 UNL     1      -5.225   1.450   4.603  1.00  0.00           H  
HETATM  164  H98 UNL     1      -2.997   2.745   6.280  1.00  0.00           H  
HETATM  165  H99 UNL     1      -2.762   1.209   5.450  1.00  0.00           H  
HETATM  166  HA0 UNL     1      -4.733   1.879   7.722  1.00  0.00           H  
HETATM  167  HA1 UNL     1      -3.283   0.887   7.852  1.00  0.00           H  
HETATM  168  HA2 UNL     1      -4.288  -0.978   6.751  1.00  0.00           H  
HETATM  169  HA3 UNL     1      -5.619   0.120   6.089  1.00  0.00           H  
HETATM  170  HA4 UNL     1      -5.509  -0.241   7.817  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   78   79
CONECT    7    8    9   80
CONECT    8   81
CONECT    9   10   82   83
CONECT   10   11   11   84
CONECT   11   12   85
CONECT   12   13   86   87
CONECT   13   14   88   89
CONECT   14   15   90   91
CONECT   15   16   92   93
CONECT   16   17   94   95
CONECT   17   18   96   97
CONECT   18   19   98   99
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23  100  101
CONECT   23   24   46  102
CONECT   24   25  103  104
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29  105  106
CONECT   29   30  107  108
CONECT   30   31  109  110
CONECT   31   32  111  112
CONECT   32   33  113  114
CONECT   33   34  115  116
CONECT   34   35  117  118
CONECT   35   36   36  119
CONECT   36   37  120
CONECT   37   38  121  122
CONECT   38   39   40  123
CONECT   39  124
CONECT   40   41  125  126
CONECT   41   42  127  128
CONECT   42   43  129  130
CONECT   43   44  131  132
CONECT   44   45  133  134
CONECT   45  135  136  137
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50  138  139
CONECT   50   51  140  141
CONECT   51   52  142  143
CONECT   52   53  144  145
CONECT   53   54  146  147
CONECT   54   55  148  149
CONECT   55   56  150  151
CONECT   56   57   57  152
CONECT   57   58  153
CONECT   58   59  154  155
CONECT   59   60   61  156
CONECT   60  157
CONECT   61   62  158  159
CONECT   62   63  160  161
CONECT   63   64  162  163
CONECT   64   65  164  165
CONECT   65   66  166  167
CONECT   66  168  169  170
END
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SMILES for HMDB0038061 (Triricinolein)

CCCCCCC(O)C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CC(O)CCCCCC)OC(=O)CCCCCCC\C=C\CC(O)CCCCCC
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INCHI for HMDB0038061 (Triricinolein)

InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3-Propanetriol tri(12-hydroxy-9-octadecenoate)HMDB
12-Hydroxy-9-octadecenoic acid, 1,2,3-propanetriyl esterHMDB
9-Octadecenoic acid, 12-hydroxy-, 1,2,3-propanetriyl esterHMDB
Glycerol triricinoleateHMDB
Glyceryl triricinoleateHMDB
RicinoleinHMDB
Tri-ricinoleinHMDB
2-{[(9E)-12-hydroxyoctadec-9-enoyl]oxy}-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propyl (9Z)-12-hydroxyoctadec-9-enoic acidGenerator
Chemical FormulaC57H104O9
Average Molecular Weight933.4303
Monoisotopic Molecular Weight932.768034926
IUPAC Name2-{[(9E)-12-hydroxyoctadec-9-enoyl]oxy}-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propyl (9Z)-12-hydroxyoctadec-9-enoate
Traditional Name2-{[(9E)-12-hydroxyoctadec-9-enoyl]oxy}-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propyl (9Z)-12-hydroxyoctadec-9-enoate
CAS Registry Number2540-54-7
SMILES
CCCCCCC(O)C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CC(O)CCCCCC)OC(=O)CCCCCCC\C=C\CC(O)CCCCCC
InChI Identifier
InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27+
InChI KeyZEMPKEQAKRGZGQ-YAFIDQONSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty alcohol
  • Fatty acid ester
  • Fatty acyl
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.7e-17 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.6e-05 g/LALOGPS
logP9.54ALOGPS
logP16.35ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)18.4ChemAxon
pKa (Strongest Basic)-0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.59 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity277.25 m³·mol⁻¹ChemAxon
Polarizability121.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+329.13831661259
DarkChem[M-H]-306.88731661259
DeepCCS[M+H]+342.70530932474
DeepCCS[M-H]-340.83930932474
DeepCCS[M-2H]-374.07930932474
DeepCCS[M+Na]+348.44630932474
AllCCS[M+H]+330.832859911
AllCCS[M+H-H2O]+331.032859911
AllCCS[M+NH4]+330.532859911
AllCCS[M+Na]+330.432859911
AllCCS[M-H]-298.432859911
AllCCS[M+Na-2H]-305.232859911
AllCCS[M+HCOO]-312.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 10V, Positive-QTOFsplash10-0udi-0000000009-35430091881df10d355f2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 20V, Positive-QTOFsplash10-0udi-0000000009-35430091881df10d355f2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 40V, Positive-QTOFsplash10-0019-0000009007-f3a695322ab20fc7ae652017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 10V, Positive-QTOFsplash10-0a4i-0000000009-1036e4d459cbe7999daf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 20V, Positive-QTOFsplash10-0a4i-0000000009-1036e4d459cbe7999daf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 40V, Positive-QTOFsplash10-0a4i-0000000009-1036e4d459cbe7999daf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 10V, Positive-QTOFsplash10-00kb-0000001096-1a82354c75ad069c55e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 20V, Positive-QTOFsplash10-0002-0100000192-6ec621764fdc4c3131682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 40V, Positive-QTOFsplash10-0gbj-1120008950-acbe512595b8978efd8b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 10V, Negative-QTOFsplash10-01q9-0030006019-1dfb61d3f0f4d8b69dac2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 20V, Negative-QTOFsplash10-02ea-0096008324-c84a42cc5b4114ac7af22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 40V, Negative-QTOFsplash10-0002-1095008000-c3e719e29fb33cd3225c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 10V, Positive-QTOFsplash10-0udi-0000000009-dab299a260c09517b4cd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 20V, Positive-QTOFsplash10-0udi-0000000009-dab299a260c09517b4cd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 40V, Positive-QTOFsplash10-0019-0010009007-b0ad1296ee0d66d15b8e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 10V, Positive-QTOFsplash10-000i-0000000009-b214f3614079fb6bcb002021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 20V, Positive-QTOFsplash10-000i-0000000009-b214f3614079fb6bcb002021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Triricinolein 40V, Positive-QTOFsplash10-0a56-0009009009-d454d9ec18c34b630c582021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017272
KNApSAcK IDC00057288
Chemspider ID35014503
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRicinolein
METLIN IDNot Available
PubChem Compound131752288
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1368691
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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  2. Lin JT, Arcinas A, Harden LR, Fagerquist CK: Identification of (12-ricinoleoylricinoleoyl)diricinoleoylglycerol, an acylglycerol containing four acyl chains, in castor (Ricinus communis L.) oil by LC-ESI-MS. J Agric Food Chem. 2006 May 17;54(10):3498-504. [PubMed:19127716 ]
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  12. MOULE Y: [Significance of the action of temperature on the hydrolysis of triricinolein by lipase from ricin]. Bull Soc Chim Biol (Paris). 1953;35(8):759-70. [PubMed:13126746 ]
  13. Turner C, Wani S, Wong R, Lin JT, McKeon T: Lipase-catalyzed esterification of 2-monoricinolein for 1,2 (2,3)-diricinolein synthesis. Lipids. 2006 Jan;41(1):77-83. [PubMed:16555475 ]
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