Hmdb loader

Showing metabocard for Tripetroselinin (HMDB0031108)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:00 UTC
Update Date2022-03-07 02:52:49 UTC
HMDB IDHMDB0031108
Secondary Accession Numbers
  • HMDB31108
Metabolite Identification
Common NameTripetroselinin
DescriptionTripetroselinin 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 small amount of articles have been published on Tripetroselinin.
Structure
Data?1563862082
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031108 (Tripetroselinin)


  Mrv0541 05061305432D          

 63 62  0  0  0  0            999 V2000
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   13.9282   -3.1599    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 HMDB0031108 (Tripetroselinin)

HMDB0031108
     RDKit          3D
Tripetroselinin
167166  0  0  0  0  0  0  0  0999 V2000
   -4.4077   -2.6314   -4.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8060   -2.7993   -4.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600   -1.7640   -4.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001   -0.3770   -4.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2392    0.6865   -4.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447    2.0498   -4.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710    3.1867   -3.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6167    3.1898   -2.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273    3.2813   -1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991    3.3204   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889    3.3699    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881    3.4278    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213    2.4453    2.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2136    2.4700    4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    1.2130    3.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4740   -1.1385    2.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031108 (Tripetroselinin)


  Mrv0541 05061305432D          

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M  END
> <DATABASE_ID>
HMDB0031108

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC\C=C\CCCCC(=O)OCC(COC(=O)CCCC\C=C\CCCCCCCCCCC)OC(=O)CCCC\C=C\CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h34-39,54H,4-33,40-53H2,1-3H3/b37-34+,38-35+,39-36+

> <INCHI_KEY>
SEMJUQWPYRYUOY-GMHCBVOVSA-N

> <FORMULA>
C57H104O6

> <MOLECULAR_WEIGHT>
885.4321

> <EXACT_MASS>
884.78329106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
118.92506117881557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[(6E)-octadec-6-enoyloxy]propan-2-yl (6E)-octadec-6-enoate

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
20.505794704333333

> <ALOGPS_LOGS>
-8.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658698699290134

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
272.24609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis[(6E)-octadec-6-enoyloxy]propan-2-yl (6E)-octadec-6-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031108 (Tripetroselinin)

HMDB0031108
     RDKit          3D
Tripetroselinin
167166  0  0  0  0  0  0  0  0999 V2000
   -4.4077   -2.6314   -4.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8060   -2.7993   -4.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600   -1.7640   -4.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001   -0.3770   -4.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2392    0.6865   -4.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447    2.0498   -4.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710    3.1867   -3.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6167    3.1898   -2.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273    3.2813   -1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991    3.3204   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889    3.3699    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881    3.4278    1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213    2.4453    2.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    2.4874    3.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.4700    4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    1.2130    3.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -0.0187    4.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -1.2283    3.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -1.1385    2.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -2.4761    3.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -3.7473    3.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -4.3779    3.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -5.8710    3.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -6.0813    2.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -7.3489    1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -8.2979    2.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158   -7.7070    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -6.5160   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -5.8477    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -4.6840   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -3.4847   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -3.1893   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -1.8389   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -1.9879   -2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905   -2.8814   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -2.9660   -2.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -1.6721   -3.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -1.0263   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753   -1.9666   -2.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -1.3722   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -2.3470   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8578   -1.8315   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3355   -1.5590    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -3.8011    3.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -3.2934    4.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -3.3697    5.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -2.7539    3.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -1.2477    3.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -0.8857    3.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    0.5270    3.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    1.4948    2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    2.2636    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    3.2596    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    4.6339    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    5.6789    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    5.7707    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    6.8502   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    7.1744   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    6.0877   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    4.9884   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013    3.9329   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    2.8148   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    2.1416    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862   -2.0015   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767   -2.0700   -5.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -3.6140   -4.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730   -2.6802   -5.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1726   -3.8079   -4.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7636   -1.9561   -4.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848   -1.9319   -3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062   -0.2748   -5.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742   -0.2481   -4.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442    0.6159   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2597    0.5257   -4.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8213    2.1198   -5.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6798    2.2121   -4.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1343    4.1237   -4.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6138    3.0117   -4.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2304    4.0347   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1466    2.2524   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454    4.1682   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741    2.3481   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7674    4.2556   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7986    2.4873    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646    2.4899   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    4.2816   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    4.2465    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    1.6253    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    1.6840    4.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525    3.4867    4.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    3.3230    3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733    2.5862    5.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    1.1949    3.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    1.1977    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -0.0136    5.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -0.0143    3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -3.9315    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -4.3998    3.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -4.3601    5.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -6.3731    3.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -6.2764    4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -8.5634    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -8.0624   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -5.9188   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -7.0371   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -5.6439    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -6.6415    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898   -5.0320   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -4.3488    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -2.6488   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -3.8604   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -1.4738   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -1.1094   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -0.9897   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186   -2.3532   -3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261   -2.5317   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -3.9048   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -3.7106   -2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -3.3467   -3.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -1.8936   -4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -0.9274   -3.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -0.7483   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -0.1089   -2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -2.9678   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253   -2.1398   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037   -0.4351   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353   -1.1684   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821   -3.3546   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915   -2.4562   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251   -0.8891   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6466   -2.6127    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1954   -1.6701    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985   -2.3105    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.5208    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -3.2584    3.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -2.9351    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -0.6516    3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -1.0002    4.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756   -1.1269    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -1.5840    3.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    0.6604    3.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.8564    4.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    1.5842    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671    2.1162    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005    3.0333   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    3.2591    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    4.8605    2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    4.4902    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675    6.6941    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    5.5275   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    4.7479   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    5.8479    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    6.5805   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    7.7871   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    8.0900   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    7.5832    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    5.5713   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7116    4.5783    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    5.4847    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    4.3658   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262    3.4912   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    3.2359    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    2.0697   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    2.2064   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    2.5921    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    1.0665    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 63167  1  0
M  END
Download

PDB for HMDB0031108 (Tripetroselinin)

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     -19.346   7.962   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.999  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.677  16.432   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.012   7.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.666  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.677  14.892   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.012   5.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.332  -5.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.344  14.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.678   4.882   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.998  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.344  12.582   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.678   3.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.665  -5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.010  11.812   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.345   2.572   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.331  -6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.010  10.272   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -15.345   1.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.997  -5.898   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.676   9.502   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.011   0.262   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.664  -6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.676   7.962   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.011  -1.278   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.330  -5.898   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.343   7.192   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.677  -2.048   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.996  -6.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.343   5.652   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.677  -3.588   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.663  -5.898   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.009   4.882   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.344  -4.358   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.329  -6.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.009   3.342   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.344  -5.898   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.995  -5.898   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.675   2.572   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.662  -6.668   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.675   1.032   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.328  -5.898   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.342   0.262   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.343  -6.668   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.994  -6.668   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.342  -1.278   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.009  -5.898   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.661  -5.898   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.008  -2.048   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.008  -6.668   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.659  -6.668   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.674  -5.898   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.675  -6.668   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.327  -6.668   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.008  -3.588   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.675  -8.208   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.327  -8.208   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -3.342  -4.358   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.342  -5.898   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.993  -5.898   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -0.674  -4.358   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   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   48                                                       
CONECT   46   43   49                                                       
CONECT   47   44   50                                                       
CONECT   48   45   51                                                       
CONECT   49   46   55                                                       
CONECT   50   47   56                                                       
CONECT   51   48   57                                                       
CONECT   52   54   61                                                       
CONECT   53   54   62                                                       
CONECT   54   52   53   63                                                  
CONECT   55   49   58   61                                                  
CONECT   56   50   59   62                                                  
CONECT   57   51   60   63                                                  
CONECT   58   55                                                            
CONECT   59   56                                                            
CONECT   60   57                                                            
CONECT   61   52   55                                                       
CONECT   62   53   56                                                       
CONECT   63   54   57                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END
Download

3D PDB for HMDB0031108 (Tripetroselinin)

COMPND    HMDB0031108
HETATM    1  C1  UNL     1      -4.408  -2.631  -4.325  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.806  -2.799  -4.852  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.760  -1.764  -4.273  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.300  -0.377  -4.636  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.239   0.687  -4.054  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.745   2.050  -4.452  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.571   3.187  -3.925  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.617   3.190  -2.393  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.227   3.281  -1.840  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.199   3.320  -0.307  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.789   3.370   0.177  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.588   3.428   1.621  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.921   2.445   2.242  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.703   2.487   3.697  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.214   2.470   4.005  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.542   1.213   3.462  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.158  -0.019   4.053  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.485  -1.228   3.499  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.474  -1.139   2.770  1.00  0.00           O  
HETATM   20  O2  UNL     1      -1.936  -2.476   3.756  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.627  -3.747   3.460  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.347  -4.378   3.891  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.512  -5.871   3.554  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.834  -6.081   2.197  1.00  0.00           O  
HETATM   25  C22 UNL     1      -1.042  -7.349   1.679  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.888  -8.298   2.515  1.00  0.00           O  
HETATM   27  C23 UNL     1      -1.416  -7.707   0.317  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.908  -6.516  -0.524  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.059  -5.848   0.121  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.685  -4.684  -0.518  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.920  -3.485  -0.792  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.670  -3.189  -0.594  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.095  -1.839  -0.974  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.071  -1.988  -2.046  1.00  0.00           C  
HETATM   35  C31 UNL     1       1.090  -2.881  -1.700  1.00  0.00           C  
HETATM   36  C32 UNL     1       1.984  -2.966  -2.929  1.00  0.00           C  
HETATM   37  C33 UNL     1       2.561  -1.672  -3.371  1.00  0.00           C  
HETATM   38  C34 UNL     1       3.499  -1.026  -2.370  1.00  0.00           C  
HETATM   39  C35 UNL     1       4.675  -1.967  -2.147  1.00  0.00           C  
HETATM   40  C36 UNL     1       5.667  -1.372  -1.186  1.00  0.00           C  
HETATM   41  C37 UNL     1       6.817  -2.347  -1.016  1.00  0.00           C  
HETATM   42  C38 UNL     1       7.858  -1.832  -0.082  1.00  0.00           C  
HETATM   43  C39 UNL     1       7.335  -1.559   1.302  1.00  0.00           C  
HETATM   44  O5  UNL     1       0.760  -3.801   3.267  1.00  0.00           O  
HETATM   45  C40 UNL     1       1.822  -3.293   4.017  1.00  0.00           C  
HETATM   46  O6  UNL     1       1.626  -3.370   5.282  1.00  0.00           O  
HETATM   47  C41 UNL     1       3.018  -2.754   3.442  1.00  0.00           C  
HETATM   48  C42 UNL     1       3.187  -1.248   3.681  1.00  0.00           C  
HETATM   49  C43 UNL     1       4.592  -0.886   3.200  1.00  0.00           C  
HETATM   50  C44 UNL     1       4.916   0.527   3.347  1.00  0.00           C  
HETATM   51  C45 UNL     1       4.176   1.495   2.484  1.00  0.00           C  
HETATM   52  C46 UNL     1       4.867   2.264   1.648  1.00  0.00           C  
HETATM   53  C47 UNL     1       4.310   3.260   0.736  1.00  0.00           C  
HETATM   54  C48 UNL     1       4.892   4.634   1.089  1.00  0.00           C  
HETATM   55  C49 UNL     1       4.451   5.679   0.132  1.00  0.00           C  
HETATM   56  C50 UNL     1       2.910   5.771   0.095  1.00  0.00           C  
HETATM   57  C51 UNL     1       2.547   6.850  -0.866  1.00  0.00           C  
HETATM   58  C52 UNL     1       1.118   7.174  -0.977  1.00  0.00           C  
HETATM   59  C53 UNL     1       0.200   6.088  -1.362  1.00  0.00           C  
HETATM   60  C54 UNL     1      -0.066   4.988  -0.407  1.00  0.00           C  
HETATM   61  C55 UNL     1      -1.001   3.933  -1.015  1.00  0.00           C  
HETATM   62  C56 UNL     1      -1.213   2.815  -0.007  1.00  0.00           C  
HETATM   63  C57 UNL     1       0.123   2.142   0.304  1.00  0.00           C  
HETATM   64  H1  UNL     1      -4.386  -2.002  -3.419  1.00  0.00           H  
HETATM   65  H2  UNL     1      -3.777  -2.070  -5.071  1.00  0.00           H  
HETATM   66  H3  UNL     1      -3.901  -3.614  -4.118  1.00  0.00           H  
HETATM   67  H4  UNL     1      -5.773  -2.680  -5.973  1.00  0.00           H  
HETATM   68  H5  UNL     1      -6.173  -3.808  -4.611  1.00  0.00           H  
HETATM   69  H6  UNL     1      -7.764  -1.956  -4.753  1.00  0.00           H  
HETATM   70  H7  UNL     1      -6.885  -1.932  -3.206  1.00  0.00           H  
HETATM   71  H8  UNL     1      -6.206  -0.275  -5.728  1.00  0.00           H  
HETATM   72  H9  UNL     1      -5.274  -0.248  -4.208  1.00  0.00           H  
HETATM   73  H10 UNL     1      -7.244   0.616  -2.952  1.00  0.00           H  
HETATM   74  H11 UNL     1      -8.260   0.526  -4.420  1.00  0.00           H  
HETATM   75  H12 UNL     1      -6.821   2.120  -5.582  1.00  0.00           H  
HETATM   76  H13 UNL     1      -5.680   2.212  -4.166  1.00  0.00           H  
HETATM   77  H14 UNL     1      -7.134   4.124  -4.292  1.00  0.00           H  
HETATM   78  H15 UNL     1      -8.614   3.012  -4.282  1.00  0.00           H  
HETATM   79  H16 UNL     1      -8.230   4.035  -2.035  1.00  0.00           H  
HETATM   80  H17 UNL     1      -8.147   2.252  -2.109  1.00  0.00           H  
HETATM   81  H18 UNL     1      -5.745   4.168  -2.270  1.00  0.00           H  
HETATM   82  H19 UNL     1      -5.674   2.348  -2.158  1.00  0.00           H  
HETATM   83  H20 UNL     1      -6.767   4.256  -0.024  1.00  0.00           H  
HETATM   84  H21 UNL     1      -6.799   2.487   0.060  1.00  0.00           H  
HETATM   85  H22 UNL     1      -4.265   2.490  -0.270  1.00  0.00           H  
HETATM   86  H23 UNL     1      -4.324   4.282  -0.269  1.00  0.00           H  
HETATM   87  H24 UNL     1      -4.964   4.246   2.212  1.00  0.00           H  
HETATM   88  H25 UNL     1      -3.562   1.625   1.600  1.00  0.00           H  
HETATM   89  H26 UNL     1      -4.180   1.684   4.275  1.00  0.00           H  
HETATM   90  H27 UNL     1      -4.053   3.487   4.064  1.00  0.00           H  
HETATM   91  H28 UNL     1      -1.778   3.323   3.446  1.00  0.00           H  
HETATM   92  H29 UNL     1      -2.073   2.586   5.076  1.00  0.00           H  
HETATM   93  H30 UNL     1      -0.475   1.195   3.667  1.00  0.00           H  
HETATM   94  H31 UNL     1      -1.735   1.198   2.369  1.00  0.00           H  
HETATM   95  H32 UNL     1      -2.106  -0.014   5.181  1.00  0.00           H  
HETATM   96  H33 UNL     1      -3.243  -0.014   3.810  1.00  0.00           H  
HETATM   97  H34 UNL     1      -1.620  -3.932   2.306  1.00  0.00           H  
HETATM   98  H35 UNL     1      -2.475  -4.400   3.852  1.00  0.00           H  
HETATM   99  H36 UNL     1      -0.239  -4.360   5.019  1.00  0.00           H  
HETATM  100  H37 UNL     1       0.435  -6.373   3.773  1.00  0.00           H  
HETATM  101  H38 UNL     1      -1.346  -6.276   4.150  1.00  0.00           H  
HETATM  102  H39 UNL     1      -2.115  -8.563   0.251  1.00  0.00           H  
HETATM  103  H40 UNL     1      -0.485  -8.062  -0.213  1.00  0.00           H  
HETATM  104  H41 UNL     1      -1.100  -5.919  -0.901  1.00  0.00           H  
HETATM  105  H42 UNL     1      -2.329  -7.037  -1.459  1.00  0.00           H  
HETATM  106  H43 UNL     1      -2.806  -5.644   1.189  1.00  0.00           H  
HETATM  107  H44 UNL     1      -3.893  -6.642   0.246  1.00  0.00           H  
HETATM  108  H45 UNL     1      -4.290  -5.032  -1.407  1.00  0.00           H  
HETATM  109  H46 UNL     1      -4.527  -4.349   0.193  1.00  0.00           H  
HETATM  110  H47 UNL     1      -3.510  -2.649  -1.261  1.00  0.00           H  
HETATM  111  H48 UNL     1      -0.999  -3.860  -0.138  1.00  0.00           H  
HETATM  112  H49 UNL     1      -0.574  -1.474  -0.056  1.00  0.00           H  
HETATM  113  H50 UNL     1      -1.884  -1.109  -1.209  1.00  0.00           H  
HETATM  114  H51 UNL     1       0.393  -0.990  -2.310  1.00  0.00           H  
HETATM  115  H52 UNL     1      -0.519  -2.353  -3.002  1.00  0.00           H  
HETATM  116  H53 UNL     1       1.626  -2.532  -0.812  1.00  0.00           H  
HETATM  117  H54 UNL     1       0.713  -3.905  -1.507  1.00  0.00           H  
HETATM  118  H55 UNL     1       2.789  -3.711  -2.809  1.00  0.00           H  
HETATM  119  H56 UNL     1       1.326  -3.347  -3.747  1.00  0.00           H  
HETATM  120  H57 UNL     1       3.210  -1.894  -4.267  1.00  0.00           H  
HETATM  121  H58 UNL     1       1.822  -0.927  -3.724  1.00  0.00           H  
HETATM  122  H59 UNL     1       2.992  -0.748  -1.443  1.00  0.00           H  
HETATM  123  H60 UNL     1       3.898  -0.109  -2.826  1.00  0.00           H  
HETATM  124  H61 UNL     1       4.343  -2.968  -1.776  1.00  0.00           H  
HETATM  125  H62 UNL     1       5.125  -2.140  -3.133  1.00  0.00           H  
HETATM  126  H63 UNL     1       6.104  -0.435  -1.565  1.00  0.00           H  
HETATM  127  H64 UNL     1       5.235  -1.168  -0.208  1.00  0.00           H  
HETATM  128  H65 UNL     1       6.482  -3.355  -0.724  1.00  0.00           H  
HETATM  129  H66 UNL     1       7.292  -2.456  -2.019  1.00  0.00           H  
HETATM  130  H67 UNL     1       8.325  -0.889  -0.456  1.00  0.00           H  
HETATM  131  H68 UNL     1       8.647  -2.613   0.015  1.00  0.00           H  
HETATM  132  H69 UNL     1       8.195  -1.670   2.015  1.00  0.00           H  
HETATM  133  H70 UNL     1       6.599  -2.310   1.620  1.00  0.00           H  
HETATM  134  H71 UNL     1       7.012  -0.521   1.382  1.00  0.00           H  
HETATM  135  H72 UNL     1       3.947  -3.258   3.800  1.00  0.00           H  
HETATM  136  H73 UNL     1       2.969  -2.935   2.322  1.00  0.00           H  
HETATM  137  H74 UNL     1       2.480  -0.652   3.081  1.00  0.00           H  
HETATM  138  H75 UNL     1       3.024  -1.000   4.744  1.00  0.00           H  
HETATM  139  H76 UNL     1       4.576  -1.127   2.094  1.00  0.00           H  
HETATM  140  H77 UNL     1       5.297  -1.584   3.710  1.00  0.00           H  
HETATM  141  H78 UNL     1       6.016   0.660   3.193  1.00  0.00           H  
HETATM  142  H79 UNL     1       4.741   0.856   4.425  1.00  0.00           H  
HETATM  143  H80 UNL     1       3.113   1.584   2.520  1.00  0.00           H  
HETATM  144  H81 UNL     1       5.967   2.116   1.666  1.00  0.00           H  
HETATM  145  H82 UNL     1       4.600   3.033  -0.294  1.00  0.00           H  
HETATM  146  H83 UNL     1       3.196   3.259   0.876  1.00  0.00           H  
HETATM  147  H84 UNL     1       4.548   4.861   2.120  1.00  0.00           H  
HETATM  148  H85 UNL     1       5.995   4.490   1.078  1.00  0.00           H  
HETATM  149  H86 UNL     1       4.768   6.694   0.505  1.00  0.00           H  
HETATM  150  H87 UNL     1       4.822   5.527  -0.898  1.00  0.00           H  
HETATM  151  H88 UNL     1       2.630   4.748  -0.352  1.00  0.00           H  
HETATM  152  H89 UNL     1       2.517   5.848   1.080  1.00  0.00           H  
HETATM  153  H90 UNL     1       2.896   6.581  -1.915  1.00  0.00           H  
HETATM  154  H91 UNL     1       3.155   7.787  -0.640  1.00  0.00           H  
HETATM  155  H92 UNL     1       0.949   8.090  -1.631  1.00  0.00           H  
HETATM  156  H93 UNL     1       0.816   7.583   0.057  1.00  0.00           H  
HETATM  157  H94 UNL     1       0.557   5.571  -2.323  1.00  0.00           H  
HETATM  158  H95 UNL     1      -0.797   6.517  -1.725  1.00  0.00           H  
HETATM  159  H96 UNL     1       0.712   4.578   0.167  1.00  0.00           H  
HETATM  160  H97 UNL     1      -0.770   5.485   0.388  1.00  0.00           H  
HETATM  161  H98 UNL     1      -1.971   4.366  -1.305  1.00  0.00           H  
HETATM  162  H99 UNL     1      -0.526   3.491  -1.903  1.00  0.00           H  
HETATM  163  HA0 UNL     1      -1.553   3.236   0.957  1.00  0.00           H  
HETATM  164  HA1 UNL     1      -1.875   2.070  -0.430  1.00  0.00           H  
HETATM  165  HA2 UNL     1       0.721   2.206  -0.639  1.00  0.00           H  
HETATM  166  HA3 UNL     1       0.630   2.592   1.158  1.00  0.00           H  
HETATM  167  HA4 UNL     1      -0.077   1.067   0.485  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   75   76
CONECT    7    8   77   78
CONECT    8    9   79   80
CONECT    9   10   81   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   13   87
CONECT   13   14   88
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   93   94
CONECT   17   18   95   96
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   97   98
CONECT   22   23   44   99
CONECT   23   24  100  101
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28  102  103
CONECT   28   29  104  105
CONECT   29   30  106  107
CONECT   30   31  108  109
CONECT   31   32   32  110
CONECT   32   33  111
CONECT   33   34  112  113
CONECT   34   35  114  115
CONECT   35   36  116  117
CONECT   36   37  118  119
CONECT   37   38  120  121
CONECT   38   39  122  123
CONECT   39   40  124  125
CONECT   40   41  126  127
CONECT   41   42  128  129
CONECT   42   43  130  131
CONECT   43  132  133  134
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  135  136
CONECT   48   49  137  138
CONECT   49   50  139  140
CONECT   50   51  141  142
CONECT   51   52   52  143
CONECT   52   53  144
CONECT   53   54  145  146
CONECT   54   55  147  148
CONECT   55   56  149  150
CONECT   56   57  151  152
CONECT   57   58  153  154
CONECT   58   59  155  156
CONECT   59   60  157  158
CONECT   60   61  159  160
CONECT   61   62  161  162
CONECT   62   63  163  164
CONECT   63  165  166  167
END
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SMILES for HMDB0031108 (Tripetroselinin)

CCCCCCCCCCC\C=C\CCCCC(=O)OCC(COC(=O)CCCC\C=C\CCCCCCCCCCC)OC(=O)CCCC\C=C\CCCCCCCCCCC
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INCHI for HMDB0031108 (Tripetroselinin)

InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h34-39,54H,4-33,40-53H2,1-3H3/b37-34+,38-35+,39-36+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,3-Tri(cis-6-octadecenoyl)glycerolHMDB
Glycerol cis-6-octadecenoateHMDB
Glyceryl tripetroselinateHMDB
1,3-Bis[(6E)-octadec-6-enoyloxy]propan-2-yl (6E)-octadec-6-enoic acidGenerator
Chemical FormulaC57H104O6
Average Molecular Weight885.4321
Monoisotopic Molecular Weight884.78329106
IUPAC Name1,3-bis[(6E)-octadec-6-enoyloxy]propan-2-yl (6E)-octadec-6-enoate
Traditional Name1,3-bis[(6E)-octadec-6-enoyloxy]propan-2-yl (6E)-octadec-6-enoate
CAS Registry Number3296-43-3
SMILES
CCCCCCCCCCC\C=C\CCCCC(=O)OCC(COC(=O)CCCC\C=C\CCCCCCCCCCC)OC(=O)CCCC\C=C\CCCCCCCCCCC
InChI Identifier
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h34-39,54H,4-33,40-53H2,1-3H3/b37-34+,38-35+,39-36+
InChI KeySEMJUQWPYRYUOY-GMHCBVOVSA-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 acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point28 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.6e-20 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.1e-06 g/LALOGPS
logP10.85ALOGPS
logP20.51ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity272.25 m³·mol⁻¹ChemAxon
Polarizability118.93 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]+326.23231661259
DarkChem[M-H]-302.94831661259
DeepCCS[M+H]+319.22530932474
DeepCCS[M-H]-317.10230932474
DeepCCS[M-2H]-350.34530932474
DeepCCS[M+Na]+324.96630932474
AllCCS[M+H]+325.932859911
AllCCS[M+H-H2O]+326.132859911
AllCCS[M+NH4]+325.732859911
AllCCS[M+Na]+325.632859911
AllCCS[M-H]-280.232859911
AllCCS[M+Na-2H]-287.232859911
AllCCS[M+HCOO]-294.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.58 minutes32390414
Predicted by Siyang on May 30, 202263.7026 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.73 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid8152.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1604.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid657.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid805.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1629.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2994.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid2186.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)171.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid6184.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1735.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid4937.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid2267.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1223.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1249.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1529.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TripetroselininCCCCCCCCCCC\C=C\CCCCC(=O)OCC(COC(=O)CCCC\C=C\CCCCCCCCCCC)OC(=O)CCCC\C=C\CCCCCCCCCCC5630.3Standard polar33892256
TripetroselininCCCCCCCCCCC\C=C\CCCCC(=O)OCC(COC(=O)CCCC\C=C\CCCCCCCCCCC)OC(=O)CCCC\C=C\CCCCCCCCCCC6135.9Standard non polar33892256
TripetroselininCCCCCCCCCCC\C=C\CCCCC(=O)OCC(COC(=O)CCCC\C=C\CCCCCCCCCCC)OC(=O)CCCC\C=C\CCCCCCCCCCC6144.6Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 10V, Positive-QTOFsplash10-0udi-0000000009-7ebc474373ce1c8c33882017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 20V, Positive-QTOFsplash10-0udi-0000000009-7ebc474373ce1c8c33882017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 40V, Positive-QTOFsplash10-0udr-0000009061-c361cdac983d0cdffd592017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 10V, Positive-QTOFsplash10-000i-2210002090-e3ef77b004eb2abed4012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 20V, Positive-QTOFsplash10-014i-6470006980-4b73512d5ab314ef13732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 40V, Positive-QTOFsplash10-0l2f-3543202940-02d132ad3f45b99923cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 10V, Positive-QTOFsplash10-0006-0000000090-c3421f8aa464f3fa874b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 20V, Positive-QTOFsplash10-0006-0000000090-c3421f8aa464f3fa874b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 40V, Positive-QTOFsplash10-0a56-0090009090-5cd9bd7ec393b6ab51f42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 10V, Negative-QTOFsplash10-001i-0043035090-c15d89f23b768e53a7df2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 20V, Negative-QTOFsplash10-053r-0079013010-17ecd587592695bc53c82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 40V, Negative-QTOFsplash10-053r-0097004000-7afbf3d4ec3633ecfa202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 10V, Positive-QTOFsplash10-0a4i-0000000009-097b30c1482aeffb7a6d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 20V, Positive-QTOFsplash10-0a4i-0000000009-097b30c1482aeffb7a6d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 40V, Positive-QTOFsplash10-0a4i-0000000009-097b30c1482aeffb7a6d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 10V, Positive-QTOFsplash10-0udi-0000000009-b51e216d371e6bc4a1982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 20V, Positive-QTOFsplash10-0udi-0000000009-b51e216d371e6bc4a1982021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tripetroselinin 40V, Positive-QTOFsplash10-0udr-0010009061-6d3b331ae3f28cb286122021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB003115
KNApSAcK IDC00058082
Chemspider ID4709512
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5810914
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1475301
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  8. Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..