Hmdb loader

Showing metabocard for Palmitodiolen (HMDB0303020)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:39:46 UTC
Update Date2021-09-23 22:39:47 UTC
HMDB IDHMDB0303020
Secondary Accession NumbersNone
Metabolite Identification
Common NamePalmitodiolen
DescriptionPalmitodiolen, also known as tag(16:0/18:1/18:1) or 1,2-di-(9z)-octadecenoyl-3-hexadecanoylglycerol, is a member of the class of compounds known as triacylglycerols. Triacylglycerols are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Palmitodiolen is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Palmitodiolen can be found in cocoa bean, which makes palmitodiolen a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303020 (Palmitodiolen)


  Mrv0541 02231220232D          

 61 60  0  0  0  0            999 V2000
   15.9815  -11.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1250  -10.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6959  -12.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2671   -9.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8394  -11.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4105  -13.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514  -10.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2658  -11.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368  -11.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9802  -10.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223  -10.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6947  -11.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6934  -10.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237  -11.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 56 61  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303020 (Palmitodiolen)

HMDB0303020
     RDKit          3D
Palmitodiolen
163162  0  0  0  0  0  0  0  0999 V2000
    2.4740   -4.6971    1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -5.1051    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -5.1973    2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -5.6109    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -5.6821    3.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197   -6.1416    2.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -6.2750    4.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436   -4.9128    4.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798   -5.1315    6.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -4.6752    7.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465   -3.9535    7.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -2.6062    7.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -1.7567    7.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -1.2040    5.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -0.3538    5.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406    0.3724    4.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -0.2427    3.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -1.0028    2.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -2.2272    2.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -0.4019    2.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -1.2020    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -1.5173    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -0.1981   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    0.6641    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6026    2.8855    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7886    4.4373    2.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    3.8217    3.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    4.7823    3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    5.3169    3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    5.9620    1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8979    2.9985   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    2.5237    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    0.9922    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    0.4319    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -1.1008    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -2.2606   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -3.3719   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -3.7379   -1.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -4.1096   -2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -3.1703   -3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -3.9185   -4.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -3.0467   -5.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -1.9677   -4.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -1.0707   -5.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -0.0446   -4.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    0.8985   -5.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    2.2059   -5.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650    2.9266   -4.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    3.6889   -5.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    4.4406   -5.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    5.3384   -5.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    4.8918   -6.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    4.4052   -7.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    3.9952   -8.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    5.1731   -9.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -5.3593    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -3.6579    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904   -4.7752    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -6.0923    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -4.3541    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -5.9437    3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -4.2331    2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -4.8280    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -6.5726    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -4.6750    3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -6.3898    3.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4141   -4.4305    4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0192   -5.6599    6.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3600   -4.5207    7.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017   -2.8268    8.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -2.1624    7.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -2.3500    7.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -0.8794    8.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.5746    5.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1831   -0.5819    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0303020 (Palmitodiolen)


  Mrv0541 02231220232D          

 61 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0303020

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-

> <INCHI_KEY>
JFISYPWOVQNHLS-LBXGSASVSA-N

> <FORMULA>
C55H102O6

> <MOLECULAR_WEIGHT>
859.3948

> <EXACT_MASS>
858.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
114.61078457814637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
19.978579031000002

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
261.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303020 (Palmitodiolen)

HMDB0303020
     RDKit          3D
Palmitodiolen
163162  0  0  0  0  0  0  0  0999 V2000
    2.4740   -4.6971    1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -5.1051    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -5.1973    2.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -5.6109    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -5.6821    3.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197   -6.1416    2.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -6.2750    4.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436   -4.9128    4.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798   -5.1315    6.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -4.6752    7.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465   -3.9535    7.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -2.6062    7.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -1.7567    7.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -1.2040    5.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720   -0.3538    5.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406    0.3724    4.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755   -0.2427    3.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -1.0028    2.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -2.2272    2.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -0.4019    2.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -1.2020    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -1.5173    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -0.1981   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    0.6641    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.8896   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    2.1697   -1.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    2.8855    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    4.0210    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    3.4030    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    4.4373    2.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    3.8217    3.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    4.7823    3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    5.3169    3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    5.9620    1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    5.4601    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    4.4167   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    2.9985   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    2.5237    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    0.9922    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    0.4319    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -1.1008    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -2.2606   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -3.3719   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -3.7379   -1.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -4.1096   -2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -3.1703   -3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -3.9185   -4.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -3.0467   -5.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -1.9677   -4.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -1.0707   -5.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -0.0446   -4.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    0.8985   -5.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    2.2059   -5.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650    2.9266   -4.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    3.6889   -5.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    4.4406   -5.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    5.3384   -5.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294    4.8918   -6.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    4.4052   -7.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    3.9952   -8.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    5.1731   -9.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -5.3593    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -3.6579    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904   -4.7752    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -6.0923    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -4.3541    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -5.9437    3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -4.2331    2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -4.8280    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -6.5726    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -4.6750    3.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -6.3898    3.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623   -5.4504    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -7.1501    2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3195   -6.6954    3.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7135   -4.3060    4.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 88  1  0
 15 89  1  0
 15 90  1  0
 16 91  1  0
 16 92  1  0
 17 93  1  0
 17 94  1  0
 21 95  1  0
 21 96  1  0
 22 97  1  0
 23 98  1  0
 23 99  1  0
 27100  1  0
 27101  1  0
 28102  1  0
 28103  1  0
 29104  1  0
 29105  1  0
 30106  1  0
 30107  1  0
 31108  1  0
 31109  1  0
 32110  1  0
 32111  1  0
 33112  1  0
 33113  1  0
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 36119  1  0
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 37121  1  0
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 38123  1  0
 39124  1  0
 39125  1  0
 40126  1  0
 40127  1  0
 41128  1  0
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 41130  1  0
 45131  1  0
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 47135  1  0
 47136  1  0
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 48138  1  0
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 49140  1  0
 50141  1  0
 50142  1  0
 51143  1  0
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 56152  1  0
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 58155  1  0
 58156  1  0
 59157  1  0
 59158  1  0
 60159  1  0
 60160  1  0
 61161  1  0
 61162  1  0
 61163  1  0
M  END
Download

PDB for HMDB0303020 (Palmitodiolen)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      29.832 -20.572   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      33.833 -19.802   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      31.166 -22.882   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      28.499 -18.262   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      35.167 -22.112   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.500 -25.192   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.829 -19.802   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.163 -20.572   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.495 -20.572   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.496 -19.802   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.162 -19.802   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.830 -20.572   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.828 -20.572   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.164 -19.802   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.494 -19.802   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.498 -20.572   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.161 -20.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.831 -19.802   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.827 -19.802   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.165 -20.572   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.501 -20.572   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.835 -19.802   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.493 -20.572   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.168 -19.802   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.499 -29.042   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.165 -29.812   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      43.169 -20.572   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      48.504 -15.952   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      49.837 -15.182   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.499 -27.502   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.163 -34.432   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.496 -33.662   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.499 -19.802   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.165 -31.352   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.834 -20.572   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.504 -17.492   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      49.837 -13.642   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.829 -33.662   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.830 -34.432   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.832 -26.732   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.503 -19.802   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.831 -32.122   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      47.170 -18.262   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      51.171 -12.872   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.500 -20.572   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.495 -34.432   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.164 -33.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.500 -19.802   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.166 -19.802   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.832 -25.192   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      45.836 -20.572   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      47.170 -19.802   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.500 -22.112   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.171 -11.332   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.831 -33.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.162 -33.662   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.498 -34.432   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.167 -20.572   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      31.166 -24.422   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      52.505 -10.562   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.828 -34.432   0.000  0.00  0.00           C+0
CONECT    1   33   49                                                       
CONECT    2   45   58                                                       
CONECT    3   53   59                                                       
CONECT    4   33                                                            
CONECT    5   58                                                            
CONECT    6   59                                                            
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   23                                                       
CONECT   20   18   33                                                       
CONECT   21   22   24                                                       
CONECT   22   21   27                                                       
CONECT   23   19                                                            
CONECT   24   21   35                                                       
CONECT   25   26   30                                                       
CONECT   26   25   34                                                       
CONECT   27   22   41                                                       
CONECT   28   29   36                                                       
CONECT   29   28   37                                                       
CONECT   30   25   40                                                       
CONECT   31   32   38                                                       
CONECT   32   31   39                                                       
CONECT   33    1    4   20                                                  
CONECT   34   26   42                                                       
CONECT   35   24   48                                                       
CONECT   36   28   43                                                       
CONECT   37   29   44                                                       
CONECT   38   31   46                                                       
CONECT   39   32   47                                                       
CONECT   40   30   50                                                       
CONECT   41   27   51                                                       
CONECT   42   34   55                                                       
CONECT   43   36   52                                                       
CONECT   44   37   54                                                       
CONECT   45    2   49   53                                                  
CONECT   46   38   56                                                       
CONECT   47   39   57                                                       
CONECT   48   35   58                                                       
CONECT   49    1   45                                                       
CONECT   50   40   59                                                       
CONECT   51   41   52                                                       
CONECT   52   43   51                                                       
CONECT   53    3   45                                                       
CONECT   54   44   60                                                       
CONECT   55   42   57                                                       
CONECT   56   46   61                                                       
CONECT   57   47   55                                                       
CONECT   58    2    5   48                                                  
CONECT   59    3    6   50                                                  
CONECT   60   54                                                            
CONECT   61   56                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END
Download

3D PDB for HMDB0303020 (Palmitodiolen)

COMPND    HMDB0303020
HETATM    1  C1  UNL     1       2.474  -4.697   1.910  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.132  -5.105   1.295  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.155  -5.197   2.410  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.258  -5.611   1.981  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.124  -5.682   3.218  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.520  -6.142   2.849  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.335  -6.275   4.142  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.544  -4.913   4.832  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.080  -5.131   6.181  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.396  -4.675   7.224  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.146  -3.954   7.024  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.217  -2.606   7.776  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.068  -1.757   7.405  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.158  -1.204   5.954  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.372  -0.354   5.874  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.641   0.372   4.639  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.876  -0.243   3.346  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.832  -1.003   2.647  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.973  -2.227   2.387  1.00  0.00           O  
HETATM   20  O2  UNL     1      -1.642  -0.402   2.229  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.712  -1.202   1.478  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.317  -1.517   0.135  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.565  -0.198  -0.636  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.400   0.664   0.111  1.00  0.00           O  
HETATM   25  C22 UNL     1      -2.720   1.890  -0.439  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.252   2.170  -1.573  1.00  0.00           O  
HETATM   27  C23 UNL     1      -3.603   2.886   0.270  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.723   4.021   0.787  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.741   3.403   1.739  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.789   4.437   2.318  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.174   3.822   3.278  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.163   4.782   3.790  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.287   5.317   3.066  1.00  0.00           C  
HETATM   34  C30 UNL     1       2.342   5.962   1.786  1.00  0.00           C  
HETATM   35  C31 UNL     1       2.097   5.460   0.453  1.00  0.00           C  
HETATM   36  C32 UNL     1       2.810   4.417  -0.255  1.00  0.00           C  
HETATM   37  C33 UNL     1       2.898   2.999  -0.007  1.00  0.00           C  
HETATM   38  C34 UNL     1       3.472   2.524   1.274  1.00  0.00           C  
HETATM   39  C35 UNL     1       3.569   0.992   1.305  1.00  0.00           C  
HETATM   40  C36 UNL     1       4.446   0.432   0.245  1.00  0.00           C  
HETATM   41  C37 UNL     1       4.505  -1.101   0.375  1.00  0.00           C  
HETATM   42  O5  UNL     1      -0.488  -2.261  -0.713  1.00  0.00           O  
HETATM   43  C38 UNL     1      -0.905  -3.372  -1.441  1.00  0.00           C  
HETATM   44  O6  UNL     1      -2.096  -3.738  -1.334  1.00  0.00           O  
HETATM   45  C39 UNL     1       0.011  -4.110  -2.324  1.00  0.00           C  
HETATM   46  C40 UNL     1       0.609  -3.170  -3.385  1.00  0.00           C  
HETATM   47  C41 UNL     1       1.529  -3.918  -4.288  1.00  0.00           C  
HETATM   48  C42 UNL     1       2.174  -3.047  -5.343  1.00  0.00           C  
HETATM   49  C43 UNL     1       2.996  -1.968  -4.723  1.00  0.00           C  
HETATM   50  C44 UNL     1       3.673  -1.071  -5.743  1.00  0.00           C  
HETATM   51  C45 UNL     1       4.476  -0.045  -4.922  1.00  0.00           C  
HETATM   52  C46 UNL     1       5.206   0.899  -5.776  1.00  0.00           C  
HETATM   53  C47 UNL     1       5.014   2.206  -5.751  1.00  0.00           C  
HETATM   54  C48 UNL     1       4.065   2.927  -4.893  1.00  0.00           C  
HETATM   55  C49 UNL     1       3.102   3.689  -5.852  1.00  0.00           C  
HETATM   56  C50 UNL     1       2.124   4.441  -5.047  1.00  0.00           C  
HETATM   57  C51 UNL     1       1.143   5.338  -5.656  1.00  0.00           C  
HETATM   58  C52 UNL     1       0.129   4.892  -6.615  1.00  0.00           C  
HETATM   59  C53 UNL     1       0.604   4.405  -7.924  1.00  0.00           C  
HETATM   60  C54 UNL     1      -0.576   3.995  -8.821  1.00  0.00           C  
HETATM   61  C55 UNL     1      -1.466   5.173  -9.037  1.00  0.00           C  
HETATM   62  H1  UNL     1       2.632  -5.359   2.788  1.00  0.00           H  
HETATM   63  H2  UNL     1       2.363  -3.658   2.241  1.00  0.00           H  
HETATM   64  H3  UNL     1       3.290  -4.775   1.165  1.00  0.00           H  
HETATM   65  H4  UNL     1       1.220  -6.092   0.796  1.00  0.00           H  
HETATM   66  H5  UNL     1       0.855  -4.354   0.539  1.00  0.00           H  
HETATM   67  H6  UNL     1       0.541  -5.944   3.168  1.00  0.00           H  
HETATM   68  H7  UNL     1       0.132  -4.233   2.956  1.00  0.00           H  
HETATM   69  H8  UNL     1      -1.621  -4.828   1.286  1.00  0.00           H  
HETATM   70  H9  UNL     1      -1.223  -6.573   1.468  1.00  0.00           H  
HETATM   71  H10 UNL     1      -2.083  -4.675   3.667  1.00  0.00           H  
HETATM   72  H11 UNL     1      -1.669  -6.390   3.958  1.00  0.00           H  
HETATM   73  H12 UNL     1      -3.962  -5.450   2.136  1.00  0.00           H  
HETATM   74  H13 UNL     1      -3.448  -7.150   2.432  1.00  0.00           H  
HETATM   75  H14 UNL     1      -5.319  -6.695   3.843  1.00  0.00           H  
HETATM   76  H15 UNL     1      -3.840  -6.991   4.796  1.00  0.00           H  
HETATM   77  H16 UNL     1      -3.713  -4.306   4.650  1.00  0.00           H  
HETATM   78  H17 UNL     1      -5.414  -4.431   4.252  1.00  0.00           H  
HETATM   79  H18 UNL     1      -6.019  -5.660   6.272  1.00  0.00           H  
HETATM   80  H19 UNL     1      -4.749  -4.829   8.237  1.00  0.00           H  
HETATM   81  H20 UNL     1      -2.796  -3.704   6.052  1.00  0.00           H  
HETATM   82  H21 UNL     1      -2.360  -4.521   7.635  1.00  0.00           H  
HETATM   83  H22 UNL     1      -3.102  -2.827   8.890  1.00  0.00           H  
HETATM   84  H23 UNL     1      -4.216  -2.162   7.687  1.00  0.00           H  
HETATM   85  H24 UNL     1      -1.146  -2.350   7.421  1.00  0.00           H  
HETATM   86  H25 UNL     1      -1.936  -0.879   8.042  1.00  0.00           H  
HETATM   87  H26 UNL     1      -1.258  -0.575   5.839  1.00  0.00           H  
HETATM   88  H27 UNL     1      -2.154  -1.982   5.210  1.00  0.00           H  
HETATM   89  H28 UNL     1      -3.248   0.406   6.733  1.00  0.00           H  
HETATM   90  H29 UNL     1      -4.307  -0.954   6.163  1.00  0.00           H  
HETATM   91  H30 UNL     1      -4.599   1.002   4.859  1.00  0.00           H  
HETATM   92  H31 UNL     1      -2.831   1.202   4.525  1.00  0.00           H  
HETATM   93  H32 UNL     1      -4.290   0.508   2.596  1.00  0.00           H  
HETATM   94  H33 UNL     1      -4.769  -0.956   3.478  1.00  0.00           H  
HETATM   95  H34 UNL     1       0.183  -0.582   1.382  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.455  -2.134   1.992  1.00  0.00           H  
HETATM   97  H36 UNL     1      -2.296  -2.006   0.207  1.00  0.00           H  
HETATM   98  H37 UNL     1      -2.081  -0.452  -1.571  1.00  0.00           H  
HETATM   99  H38 UNL     1      -0.600   0.271  -0.896  1.00  0.00           H  
HETATM  100  H39 UNL     1      -4.101   2.398   1.131  1.00  0.00           H  
HETATM  101  H40 UNL     1      -4.293   3.304  -0.466  1.00  0.00           H  
HETATM  102  H41 UNL     1      -3.333   4.746   1.373  1.00  0.00           H  
HETATM  103  H42 UNL     1      -2.242   4.560  -0.052  1.00  0.00           H  
HETATM  104  H43 UNL     1      -1.196   2.600   1.241  1.00  0.00           H  
HETATM  105  H44 UNL     1      -2.345   2.950   2.569  1.00  0.00           H  
HETATM  106  H45 UNL     1      -1.509   5.036   3.030  1.00  0.00           H  
HETATM  107  H46 UNL     1      -0.454   5.200   1.650  1.00  0.00           H  
HETATM  108  H47 UNL     1      -0.471   3.409   4.129  1.00  0.00           H  
HETATM  109  H48 UNL     1       0.629   2.882   2.871  1.00  0.00           H  
HETATM  110  H49 UNL     1       1.577   4.279   4.759  1.00  0.00           H  
HETATM  111  H50 UNL     1       0.585   5.667   4.308  1.00  0.00           H  
HETATM  112  H51 UNL     1       2.690   6.189   3.829  1.00  0.00           H  
HETATM  113  H52 UNL     1       3.186   4.623   3.255  1.00  0.00           H  
HETATM  114  H53 UNL     1       3.339   6.596   1.716  1.00  0.00           H  
HETATM  115  H54 UNL     1       1.638   6.917   1.910  1.00  0.00           H  
HETATM  116  H55 UNL     1       0.992   5.337   0.178  1.00  0.00           H  
HETATM  117  H56 UNL     1       2.255   6.450  -0.228  1.00  0.00           H  
HETATM  118  H57 UNL     1       2.402   4.496  -1.362  1.00  0.00           H  
HETATM  119  H58 UNL     1       3.901   4.818  -0.529  1.00  0.00           H  
HETATM  120  H59 UNL     1       1.907   2.463  -0.223  1.00  0.00           H  
HETATM  121  H60 UNL     1       3.550   2.486  -0.821  1.00  0.00           H  
HETATM  122  H61 UNL     1       4.488   2.918   1.416  1.00  0.00           H  
HETATM  123  H62 UNL     1       2.847   2.811   2.156  1.00  0.00           H  
HETATM  124  H63 UNL     1       2.544   0.556   1.192  1.00  0.00           H  
HETATM  125  H64 UNL     1       3.937   0.705   2.305  1.00  0.00           H  
HETATM  126  H65 UNL     1       4.154   0.661  -0.789  1.00  0.00           H  
HETATM  127  H66 UNL     1       5.497   0.797   0.359  1.00  0.00           H  
HETATM  128  H67 UNL     1       4.850  -1.543  -0.582  1.00  0.00           H  
HETATM  129  H68 UNL     1       3.484  -1.450   0.571  1.00  0.00           H  
HETATM  130  H69 UNL     1       5.172  -1.400   1.180  1.00  0.00           H  
HETATM  131  H70 UNL     1      -0.566  -4.856  -2.914  1.00  0.00           H  
HETATM  132  H71 UNL     1       0.807  -4.679  -1.808  1.00  0.00           H  
HETATM  133  H72 UNL     1       1.055  -2.311  -2.854  1.00  0.00           H  
HETATM  134  H73 UNL     1      -0.246  -2.772  -3.983  1.00  0.00           H  
HETATM  135  H74 UNL     1       0.891  -4.656  -4.851  1.00  0.00           H  
HETATM  136  H75 UNL     1       2.303  -4.486  -3.756  1.00  0.00           H  
HETATM  137  H76 UNL     1       1.379  -2.564  -5.975  1.00  0.00           H  
HETATM  138  H77 UNL     1       2.823  -3.661  -5.981  1.00  0.00           H  
HETATM  139  H78 UNL     1       3.803  -2.437  -4.119  1.00  0.00           H  
HETATM  140  H79 UNL     1       2.360  -1.349  -4.049  1.00  0.00           H  
HETATM  141  H80 UNL     1       4.313  -1.658  -6.405  1.00  0.00           H  
HETATM  142  H81 UNL     1       2.897  -0.496  -6.265  1.00  0.00           H  
HETATM  143  H82 UNL     1       5.257  -0.677  -4.400  1.00  0.00           H  
HETATM  144  H83 UNL     1       3.882   0.387  -4.131  1.00  0.00           H  
HETATM  145  H84 UNL     1       5.967   0.553  -6.493  1.00  0.00           H  
HETATM  146  H85 UNL     1       5.620   2.846  -6.439  1.00  0.00           H  
HETATM  147  H86 UNL     1       4.598   3.709  -4.285  1.00  0.00           H  
HETATM  148  H87 UNL     1       3.488   2.258  -4.278  1.00  0.00           H  
HETATM  149  H88 UNL     1       2.665   2.846  -6.461  1.00  0.00           H  
HETATM  150  H89 UNL     1       3.747   4.273  -6.511  1.00  0.00           H  
HETATM  151  H90 UNL     1       1.588   3.726  -4.304  1.00  0.00           H  
HETATM  152  H91 UNL     1       2.740   5.100  -4.324  1.00  0.00           H  
HETATM  153  H92 UNL     1       0.564   5.909  -4.825  1.00  0.00           H  
HETATM  154  H93 UNL     1       1.751   6.214  -6.112  1.00  0.00           H  
HETATM  155  H94 UNL     1      -0.634   5.719  -6.828  1.00  0.00           H  
HETATM  156  H95 UNL     1      -0.522   4.062  -6.166  1.00  0.00           H  
HETATM  157  H96 UNL     1       1.096   5.274  -8.455  1.00  0.00           H  
HETATM  158  H97 UNL     1       1.347   3.613  -7.917  1.00  0.00           H  
HETATM  159  H98 UNL     1      -0.176   3.666  -9.781  1.00  0.00           H  
HETATM  160  H99 UNL     1      -1.138   3.174  -8.309  1.00  0.00           H  
HETATM  161  HA0 UNL     1      -2.135   5.386  -8.173  1.00  0.00           H  
HETATM  162  HA1 UNL     1      -2.052   5.030  -9.967  1.00  0.00           H  
HETATM  163  HA2 UNL     1      -0.823   6.079  -9.228  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   10   79
CONECT   10   11   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   89   90
CONECT   16   17   91   92
CONECT   17   18   93   94
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   95   96
CONECT   22   23   42   97
CONECT   23   24   98   99
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28  100  101
CONECT   28   29  102  103
CONECT   29   30  104  105
CONECT   30   31  106  107
CONECT   31   32  108  109
CONECT   32   33  110  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  128  129  130
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46  131  132
CONECT   46   47  133  134
CONECT   47   48  135  136
CONECT   48   49  137  138
CONECT   49   50  139  140
CONECT   50   51  141  142
CONECT   51   52  143  144
CONECT   52   53   53  145
CONECT   53   54  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  161  162  163
END
Download

SMILES for HMDB0303020 (Palmitodiolen)

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
Download

INCHI for HMDB0303020 (Palmitodiolen)

InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-Di-(9Z)-octadecenoyl-3-hexadecanoylglycerolChEBI
1-Hexadecanoyl-2,3-di-(9Z)-octadecenoylglycerolChEBI
Glycerol dioleate palmitateChEBI
PalmitodioleinChEBI
Palmitoyl-dioleylglycerolChEBI
TAG(16:0/18:1/18:1)ChEBI
TAG(52:2)ChEBI
TG(16:0/18:1/18:1)ChEBI
TG(16:0/18:1omega9/18:1omega9)ChEBI
TG(52:2)ChEBI
Triacylglycerol(16:0/18:1/18:1)ChEBI
Triacylglycerol(16:0/18:1omega9/18:1omega9)ChEBI
Triacylglycerol(52:2)ChEBI
Triglyceride OOPChEBI
Triglyceride pooChEBI
Glycerol dioleic acid palmitic acidGenerator
1,2-DO-3PGMeSH
1-Palmitoyl-2-oleoyl-3-oleoyl-glycerolHMDB
TAG(16:0/18:1n9/18:1n9)HMDB
TAG(16:0/18:1W9/18:1W9)HMDB
TG(16:0/18:1n9/18:1n9)HMDB
TG(16:0/18:1W9/18:1W9)HMDB
Tracylglycerol(16:0/18:1/18:1)HMDB
Tracylglycerol(16:0/18:1n9/18:1n9)HMDB
Tracylglycerol(16:0/18:1W9/18:1W9)HMDB
Tracylglycerol(52:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1,2-Dioleoyl-3-palmitoylglycerolMeSH
Chemical FormulaC55H102O6
Average Molecular Weight859.3948
Monoisotopic Molecular Weight858.767640996
IUPAC Name1-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate
Traditional Name1-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-
InChI KeyJFISYPWOVQNHLS-LBXGSASVSA-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10.74ALOGPS
logP19.98ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity261.93 m³·mol⁻¹ChemAxon
Polarizability114.61 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
AllCCS[M+H]+320.87732859911
AllCCS[M+H-H2O]+321.01732859911
AllCCS[M+Na]+320.6732859911
AllCCS[M+NH4]+320.7232859911
AllCCS[M-H]-289.76132859911
AllCCS[M+Na-2H]-296.30432859911
AllCCS[M+HCOO]-303.48232859911
DeepCCS[M+H]+320.99130932474
DeepCCS[M-H]-318.59630932474
DeepCCS[M-2H]-351.4830932474
DeepCCS[M+Na]+326.90430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 10V, Positive-QTOFsplash10-0arc-0091062040-7e06467f2719b88e86ef2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 20V, Positive-QTOFsplash10-00kr-0093021210-3ba7069c466418e557702016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 40V, Positive-QTOFsplash10-01w0-0091004610-61f0fee473558520d5712016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 10V, Negative-QTOFsplash10-0bu9-0090020010-e3bc77682e7741eb0dd32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 20V, Negative-QTOFsplash10-06sr-0090000000-afbaada0b835b3c9afef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 40V, Negative-QTOFsplash10-06sr-1090000000-385a5601c5b287bcc1402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 10V, Positive-QTOFsplash10-014i-0000000090-d19de471e852da520bd52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 20V, Positive-QTOFsplash10-014i-0000000090-d19de471e852da520bd52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 40V, Positive-QTOFsplash10-04k0-0090040040-68e5502e6b49f8fdd88f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 10V, Positive-QTOFsplash10-004i-0000000090-737f74f071afb11b73a82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 20V, Positive-QTOFsplash10-004i-0000000090-737f74f071afb11b73a82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 40V, Positive-QTOFsplash10-0kdi-0030099070-239560399f08435bbd082021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 10V, Positive-QTOFsplash10-001i-0000000090-8124134fd02fc15952b32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 20V, Positive-QTOFsplash10-001i-0000000090-8124134fd02fc15952b32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Palmitodiolen 40V, Positive-QTOFsplash10-001i-0000000090-8124134fd02fc15952b32021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB007308
KNApSAcK IDNot Available
Chemspider ID13628595
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25240174
PDB IDNot Available
ChEBI ID75848
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available