Hmdb loader

Showing metabocard for Isoestragole (HMDB0304692)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 11:42:45 UTC
Update Date2021-09-24 11:42:45 UTC
HMDB IDHMDB0304692
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsoestragole
Description(2S)-2-(icosanoyloxy)-3-(tridecanoyloxy)propyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate 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 very few articles have been published on (2S)-2-(icosanoyloxy)-3-(tridecanoyloxy)propyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304692 (Isoestragole)

TG(13:0/20:0/20:4(5Z,8Z,11Z,14Z))
  Mrv1652312191802042D          

 63 62  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0304692 (Isoestragole)

HMDB0304692
     RDKit          3D
Isoestragole
162161  0  0  0  0  0  0  0  0999 V2000
   -1.4092   -8.2708    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -8.1571    1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -6.8886    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -6.8194    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -5.5228    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482   -5.3350    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953   -4.3409    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -3.2702    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -3.1834    3.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4108   -0.9254    2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    0.2552    3.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    1.3583    3.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8517    1.7282    3.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    0.8901    2.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0190    1.5991   -0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247    0.5690   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3029    0.7197   -3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0114    5.8529    3.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -7.3364    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -8.4307    3.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -9.0883    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -9.0315    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -8.2092    3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -6.8111    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -6.0534    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3771   -6.8226    2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9247   -4.7133    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8394    0.2165    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    2.2082    3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    2.1669    3.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378    2.7089    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0304692 (Isoestragole)

TG(13:0/20:0/20:4(5Z,8Z,11Z,14Z))
  Mrv1652312191802042D          

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M  END
> <DATABASE_ID>
HMDB0304692

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,30,32,37,40,53H,4-15,17-18,20-23,25,27-29,31,33-36,38-39,41-52H2,1-3H3/b19-16-,26-24-,32-30-,40-37-/t53-/m0/s1

> <INCHI_KEY>
VSGSABBJUHCJEP-IAQABCMLSA-N

> <FORMULA>
C56H100O6

> <MOLECULAR_WEIGHT>
869.41

> <EXACT_MASS>
868.75199094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
114.5931591486086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(icosanoyloxy)-3-(tridecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
10.84

> <JCHEM_LOGP>
19.699304382666668

> <ALOGPS_LOGS>
-8.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.56590758366778

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
268.7617

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.70e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(icosanoyloxy)-3-(tridecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304692 (Isoestragole)

HMDB0304692
     RDKit          3D
Isoestragole
162161  0  0  0  0  0  0  0  0999 V2000
   -1.4092   -8.2708    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -8.1571    1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -6.8886    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -6.8194    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -5.5228    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482   -5.3350    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953   -4.3409    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -3.2702    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -3.1834    3.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601   -2.0507    3.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108   -0.9254    2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    0.2552    3.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    1.3583    3.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8517    1.7282    3.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    0.8901    2.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2112    1.0556    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047    2.1186    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190    1.5991   -0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247    0.5690   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5273    0.1849   -2.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -0.8449   -3.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    0.9811   -2.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    0.7197   -3.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    1.8809   -3.6501 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3282    2.4930   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    1.9929   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    0.8587   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -0.0749   -0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    0.5176    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    0.0948    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.1950    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -0.5815    2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -1.8307    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -2.0786    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -2.3360    2.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -3.5887    3.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -3.8395    4.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008   -3.9343    5.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314   -5.0103    4.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0240   -4.9379    4.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    1.6359   -4.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    2.1664   -5.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    3.1131   -5.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    1.9861   -6.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    2.5383   -5.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    2.3276   -6.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373    1.0024   -7.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -0.1056   -6.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -0.6098   -5.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502   -1.7829   -4.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.3764   -3.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022   -0.2590   -2.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822    0.1014   -2.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    1.2034   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    2.3929   -1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596    3.5009   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031    4.6866   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711    5.7922   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    6.2491    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338    7.3222    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    7.0267    2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114    5.8529    3.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -7.3364    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -8.4307    3.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -9.0883    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -9.0315    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -8.2092    3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -6.8111    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -6.0534    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482   -7.7022    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -6.8226    2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -5.6529   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -4.7133    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153   -6.0877   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880   -4.3135    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -3.7779    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517   -2.3913    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -4.0180    3.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -1.9216    4.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -0.8843    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -1.1767    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    0.2165    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    2.2082    3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    2.1669    3.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378    2.7089    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2803    0.0598    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9482    0.2950    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4139    3.0279    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    2.4665   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7969    2.4883   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061    1.2378   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590   -0.3171   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    0.8993   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -0.2566   -3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    0.7281   -4.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    2.7164   -4.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    2.6663   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    3.6001   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    1.3797    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -0.3101    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -0.8522   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    0.8494    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -1.0344    2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    0.6900    2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    0.2624    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668   -0.7789    3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -2.7270    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -1.6634    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -1.2302    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -2.9701    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -1.4467    3.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357   -2.4739    2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -4.4261    2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051   -3.5082    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -4.7922    5.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -3.0329    5.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -2.9795    4.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995   -4.1838    6.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877   -6.0333    4.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -4.7512    3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067   -3.9518    4.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5786   -5.0192    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3207   -5.7871    5.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    0.8787   -6.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    2.4097   -7.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389    2.3339   -4.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    3.6866   -5.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    3.0272   -7.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    2.7875   -6.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    1.1987   -8.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    0.6305   -7.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    0.2070   -5.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -1.0020   -7.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027   -1.0712   -5.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    0.1425   -4.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -2.2123   -3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -2.5459   -5.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289   -1.0732   -4.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054   -2.2600   -3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    0.6052   -3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -0.5068   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432    0.5076   -2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -0.7726   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    0.7985   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    1.4097   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663    2.8465   -2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    2.1987   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323    3.0604   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548    3.7256   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    4.9993   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    4.3657   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    5.4029    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    6.6167   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    6.4998   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    5.3556    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809    7.7025    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    8.2151    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    6.9458    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101    7.9213    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    4.8647    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    5.8497    4.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    5.9451    3.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 24 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  7 75  1  0
  8 76  1  0
  8 77  1  0
  9 78  1  0
 10 79  1  0
 11 80  1  0
 11 81  1  0
 12 82  1  0
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 14 85  1  0
 15 86  1  0
 16 87  1  0
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 17 89  1  0
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 23 94  1  0
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 29 99  1  0
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 30101  1  0
 30102  1  0
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 61158  1  0
 61159  1  0
 62160  1  0
 62161  1  0
 62162  1  0
M  END
Download

PDB for HMDB0304692 (Isoestragole)

HEADER    PROTEIN                                 19-DEC-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TG(13:0/20:0/20:4(5Z,8Z,11Z,14Z))                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-18         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.403 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.070  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.071  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.072 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.739  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      40.541 -17.414   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.545 -15.974   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.878 -15.974   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.545 -15.203   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.212 -15.974   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.879 -15.203   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.546 -15.974   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.213 -15.203   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.481 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.148 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.815 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.274 -12.362   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.941 -13.133   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.608 -12.362   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.068 -12.362   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.735 -13.133   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.402 -12.362   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.862 -12.362   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.529 -13.133   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.196 -12.362   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.863 -13.133   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.530 -12.362   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.197 -13.133   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   43                                                       
CONECT    6    2   22                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    6   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43    5   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END
Download

3D PDB for HMDB0304692 (Isoestragole)

COMPND    HMDB0304692
HETATM    1  C1  UNL     1      -1.409  -8.271   2.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.102  -8.157   1.970  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.558  -6.889   1.324  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.099  -6.819   1.327  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.503  -5.523   0.670  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.948  -5.335   0.558  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.595  -4.341   1.122  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.021  -3.270   1.952  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.729  -3.183   3.284  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.360  -2.051   3.523  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.411  -0.925   2.590  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.883   0.255   3.277  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.537   1.358   3.425  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.852   1.728   3.000  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.797   0.890   2.338  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.211   1.056   1.098  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.805   2.119   0.154  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.019   1.599  -0.991  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.625   0.569  -1.873  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.527   0.185  -2.856  1.00  0.00           C  
HETATM   21  O1  UNL     1       6.610  -0.845  -3.560  1.00  0.00           O  
HETATM   22  O2  UNL     1       5.406   0.981  -2.976  1.00  0.00           O  
HETATM   23  C21 UNL     1       4.303   0.720  -3.813  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.291   1.881  -3.650  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.328   2.493  -2.334  1.00  0.00           C  
HETATM   26  O3  UNL     1       2.710   1.993  -1.238  1.00  0.00           O  
HETATM   27  C24 UNL     1       2.717   0.859  -0.528  1.00  0.00           C  
HETATM   28  O4  UNL     1       3.486  -0.075  -0.985  1.00  0.00           O  
HETATM   29  C25 UNL     1       1.990   0.518   0.694  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.568   0.095   0.553  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.076  -0.195   1.972  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.338  -0.582   2.071  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.748  -1.831   1.321  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.243  -2.079   1.521  1.00  0.00           C  
HETATM   35  C31 UNL     1      -3.622  -2.336   2.949  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.003  -3.589   3.496  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.389  -3.839   4.939  1.00  0.00           C  
HETATM   38  C34 UNL     1      -4.901  -3.934   5.080  1.00  0.00           C  
HETATM   39  C35 UNL     1      -5.531  -5.010   4.250  1.00  0.00           C  
HETATM   40  C36 UNL     1      -7.024  -4.938   4.503  1.00  0.00           C  
HETATM   41  O5  UNL     1       2.109   1.636  -4.326  1.00  0.00           O  
HETATM   42  C37 UNL     1       1.671   2.166  -5.453  1.00  0.00           C  
HETATM   43  O6  UNL     1       2.540   3.113  -5.960  1.00  0.00           O  
HETATM   44  C38 UNL     1       0.508   1.986  -6.264  1.00  0.00           C  
HETATM   45  C39 UNL     1      -0.803   2.538  -5.759  1.00  0.00           C  
HETATM   46  C40 UNL     1      -1.893   2.328  -6.747  1.00  0.00           C  
HETATM   47  C41 UNL     1      -2.237   1.002  -7.253  1.00  0.00           C  
HETATM   48  C42 UNL     1      -2.717  -0.106  -6.413  1.00  0.00           C  
HETATM   49  C43 UNL     1      -1.767  -0.610  -5.409  1.00  0.00           C  
HETATM   50  C44 UNL     1      -2.350  -1.783  -4.616  1.00  0.00           C  
HETATM   51  C45 UNL     1      -3.602  -1.376  -3.867  1.00  0.00           C  
HETATM   52  C46 UNL     1      -3.302  -0.259  -2.879  1.00  0.00           C  
HETATM   53  C47 UNL     1      -4.582   0.101  -2.163  1.00  0.00           C  
HETATM   54  C48 UNL     1      -4.303   1.203  -1.132  1.00  0.00           C  
HETATM   55  C49 UNL     1      -3.760   2.393  -1.855  1.00  0.00           C  
HETATM   56  C50 UNL     1      -3.460   3.501  -0.822  1.00  0.00           C  
HETATM   57  C51 UNL     1      -2.903   4.687  -1.584  1.00  0.00           C  
HETATM   58  C52 UNL     1      -2.571   5.792  -0.592  1.00  0.00           C  
HETATM   59  C53 UNL     1      -3.752   6.249   0.164  1.00  0.00           C  
HETATM   60  C54 UNL     1      -3.534   7.322   1.151  1.00  0.00           C  
HETATM   61  C55 UNL     1      -2.588   7.027   2.258  1.00  0.00           C  
HETATM   62  C56 UNL     1      -3.011   5.853   3.108  1.00  0.00           C  
HETATM   63  H1  UNL     1      -1.902  -7.336   1.623  1.00  0.00           H  
HETATM   64  H2  UNL     1      -1.764  -8.431   3.052  1.00  0.00           H  
HETATM   65  H3  UNL     1      -1.768  -9.088   1.353  1.00  0.00           H  
HETATM   66  H4  UNL     1       0.528  -9.032   1.439  1.00  0.00           H  
HETATM   67  H5  UNL     1       0.473  -8.209   3.024  1.00  0.00           H  
HETATM   68  H6  UNL     1       0.207  -6.811   0.276  1.00  0.00           H  
HETATM   69  H7  UNL     1       0.218  -6.053   1.964  1.00  0.00           H  
HETATM   70  H8  UNL     1       2.548  -7.702   0.888  1.00  0.00           H  
HETATM   71  H9  UNL     1       2.377  -6.823   2.403  1.00  0.00           H  
HETATM   72  H10 UNL     1       2.153  -5.653  -0.423  1.00  0.00           H  
HETATM   73  H11 UNL     1       1.925  -4.713   1.125  1.00  0.00           H  
HETATM   74  H12 UNL     1       4.515  -6.088  -0.051  1.00  0.00           H  
HETATM   75  H13 UNL     1       5.688  -4.313   0.955  1.00  0.00           H  
HETATM   76  H14 UNL     1       3.022  -3.778   2.332  1.00  0.00           H  
HETATM   77  H15 UNL     1       3.652  -2.391   1.510  1.00  0.00           H  
HETATM   78  H16 UNL     1       4.715  -4.018   3.984  1.00  0.00           H  
HETATM   79  H17 UNL     1       5.897  -1.922   4.486  1.00  0.00           H  
HETATM   80  H18 UNL     1       6.460  -0.884   2.260  1.00  0.00           H  
HETATM   81  H19 UNL     1       4.775  -1.177   1.692  1.00  0.00           H  
HETATM   82  H20 UNL     1       3.839   0.216   3.706  1.00  0.00           H  
HETATM   83  H21 UNL     1       4.993   2.208   3.982  1.00  0.00           H  
HETATM   84  H22 UNL     1       7.355   2.167   3.962  1.00  0.00           H  
HETATM   85  H23 UNL     1       6.738   2.709   2.420  1.00  0.00           H  
HETATM   86  H24 UNL     1       8.280   0.060   2.891  1.00  0.00           H  
HETATM   87  H25 UNL     1       8.948   0.295   0.734  1.00  0.00           H  
HETATM   88  H26 UNL     1       7.414   3.028   0.614  1.00  0.00           H  
HETATM   89  H27 UNL     1       8.799   2.467  -0.306  1.00  0.00           H  
HETATM   90  H28 UNL     1       6.797   2.488  -1.665  1.00  0.00           H  
HETATM   91  H29 UNL     1       6.006   1.238  -0.705  1.00  0.00           H  
HETATM   92  H30 UNL     1       7.859  -0.317  -1.221  1.00  0.00           H  
HETATM   93  H31 UNL     1       8.473   0.899  -2.477  1.00  0.00           H  
HETATM   94  H32 UNL     1       3.856  -0.257  -3.663  1.00  0.00           H  
HETATM   95  H33 UNL     1       4.635   0.728  -4.894  1.00  0.00           H  
HETATM   96  H34 UNL     1       3.804   2.716  -4.352  1.00  0.00           H  
HETATM   97  H35 UNL     1       4.444   2.666  -2.014  1.00  0.00           H  
HETATM   98  H36 UNL     1       3.041   3.600  -2.471  1.00  0.00           H  
HETATM   99  H37 UNL     1       1.994   1.380   1.421  1.00  0.00           H  
HETATM  100  H38 UNL     1       2.504  -0.310   1.275  1.00  0.00           H  
HETATM  101  H39 UNL     1       0.449  -0.852  -0.014  1.00  0.00           H  
HETATM  102  H40 UNL     1      -0.075   0.849   0.057  1.00  0.00           H  
HETATM  103  H41 UNL     1       0.696  -1.034   2.372  1.00  0.00           H  
HETATM  104  H42 UNL     1       0.273   0.690   2.610  1.00  0.00           H  
HETATM  105  H43 UNL     1      -2.043   0.262   1.785  1.00  0.00           H  
HETATM  106  H44 UNL     1      -1.567  -0.779   3.156  1.00  0.00           H  
HETATM  107  H45 UNL     1      -1.241  -2.727   1.690  1.00  0.00           H  
HETATM  108  H46 UNL     1      -1.601  -1.663   0.237  1.00  0.00           H  
HETATM  109  H47 UNL     1      -3.846  -1.230   1.122  1.00  0.00           H  
HETATM  110  H48 UNL     1      -3.492  -2.970   0.919  1.00  0.00           H  
HETATM  111  H49 UNL     1      -3.428  -1.447   3.598  1.00  0.00           H  
HETATM  112  H50 UNL     1      -4.736  -2.474   2.950  1.00  0.00           H  
HETATM  113  H51 UNL     1      -3.283  -4.426   2.845  1.00  0.00           H  
HETATM  114  H52 UNL     1      -1.905  -3.508   3.461  1.00  0.00           H  
HETATM  115  H53 UNL     1      -2.960  -4.792   5.290  1.00  0.00           H  
HETATM  116  H54 UNL     1      -2.994  -3.033   5.561  1.00  0.00           H  
HETATM  117  H55 UNL     1      -5.401  -2.980   4.846  1.00  0.00           H  
HETATM  118  H56 UNL     1      -5.099  -4.184   6.162  1.00  0.00           H  
HETATM  119  H57 UNL     1      -5.188  -6.033   4.489  1.00  0.00           H  
HETATM  120  H58 UNL     1      -5.385  -4.751   3.154  1.00  0.00           H  
HETATM  121  H59 UNL     1      -7.307  -3.952   4.956  1.00  0.00           H  
HETATM  122  H60 UNL     1      -7.579  -5.019   3.526  1.00  0.00           H  
HETATM  123  H61 UNL     1      -7.321  -5.787   5.117  1.00  0.00           H  
HETATM  124  H62 UNL     1       0.369   0.879  -6.527  1.00  0.00           H  
HETATM  125  H63 UNL     1       0.681   2.410  -7.306  1.00  0.00           H  
HETATM  126  H64 UNL     1      -1.039   2.334  -4.721  1.00  0.00           H  
HETATM  127  H65 UNL     1      -0.639   3.687  -5.759  1.00  0.00           H  
HETATM  128  H66 UNL     1      -1.635   3.027  -7.634  1.00  0.00           H  
HETATM  129  H67 UNL     1      -2.841   2.788  -6.292  1.00  0.00           H  
HETATM  130  H68 UNL     1      -3.042   1.199  -8.080  1.00  0.00           H  
HETATM  131  H69 UNL     1      -1.393   0.630  -7.961  1.00  0.00           H  
HETATM  132  H70 UNL     1      -3.692   0.207  -5.930  1.00  0.00           H  
HETATM  133  H71 UNL     1      -2.953  -1.002  -7.092  1.00  0.00           H  
HETATM  134  H72 UNL     1      -0.903  -1.071  -5.976  1.00  0.00           H  
HETATM  135  H73 UNL     1      -1.341   0.142  -4.769  1.00  0.00           H  
HETATM  136  H74 UNL     1      -1.597  -2.212  -3.957  1.00  0.00           H  
HETATM  137  H75 UNL     1      -2.652  -2.546  -5.363  1.00  0.00           H  
HETATM  138  H76 UNL     1      -4.429  -1.073  -4.510  1.00  0.00           H  
HETATM  139  H77 UNL     1      -3.905  -2.260  -3.255  1.00  0.00           H  
HETATM  140  H78 UNL     1      -3.012   0.605  -3.533  1.00  0.00           H  
HETATM  141  H79 UNL     1      -2.538  -0.507  -2.147  1.00  0.00           H  
HETATM  142  H80 UNL     1      -5.343   0.508  -2.861  1.00  0.00           H  
HETATM  143  H81 UNL     1      -5.052  -0.773  -1.682  1.00  0.00           H  
HETATM  144  H82 UNL     1      -3.502   0.799  -0.469  1.00  0.00           H  
HETATM  145  H83 UNL     1      -5.242   1.410  -0.594  1.00  0.00           H  
HETATM  146  H84 UNL     1      -4.466   2.847  -2.573  1.00  0.00           H  
HETATM  147  H85 UNL     1      -2.796   2.199  -2.364  1.00  0.00           H  
HETATM  148  H86 UNL     1      -2.732   3.060  -0.133  1.00  0.00           H  
HETATM  149  H87 UNL     1      -4.455   3.726  -0.394  1.00  0.00           H  
HETATM  150  H88 UNL     1      -3.650   4.999  -2.341  1.00  0.00           H  
HETATM  151  H89 UNL     1      -1.932   4.366  -2.019  1.00  0.00           H  
HETATM  152  H90 UNL     1      -1.737   5.403   0.018  1.00  0.00           H  
HETATM  153  H91 UNL     1      -2.103   6.617  -1.205  1.00  0.00           H  
HETATM  154  H92 UNL     1      -4.570   6.500  -0.537  1.00  0.00           H  
HETATM  155  H93 UNL     1      -4.156   5.356   0.730  1.00  0.00           H  
HETATM  156  H94 UNL     1      -4.481   7.702   1.588  1.00  0.00           H  
HETATM  157  H95 UNL     1      -3.113   8.215   0.597  1.00  0.00           H  
HETATM  158  H96 UNL     1      -1.516   6.946   1.952  1.00  0.00           H  
HETATM  159  H97 UNL     1      -2.610   7.921   2.938  1.00  0.00           H  
HETATM  160  H98 UNL     1      -2.753   4.865   2.653  1.00  0.00           H  
HETATM  161  H99 UNL     1      -2.455   5.850   4.090  1.00  0.00           H  
HETATM  162  HA0 UNL     1      -4.082   5.945   3.375  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9   76   77
CONECT    9   10   10   78
CONECT   10   11   79
CONECT   11   12   80   81
CONECT   12   13   13   82
CONECT   13   14   83
CONECT   14   15   84   85
CONECT   15   16   16   86
CONECT   16   17   87
CONECT   17   18   88   89
CONECT   18   19   90   91
CONECT   19   20   92   93
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   94   95
CONECT   24   25   41   96
CONECT   25   26   97   98
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   99  100
CONECT   30   31  101  102
CONECT   31   32  103  104
CONECT   32   33  105  106
CONECT   33   34  107  108
CONECT   34   35  109  110
CONECT   35   36  111  112
CONECT   36   37  113  114
CONECT   37   38  115  116
CONECT   38   39  117  118
CONECT   39   40  119  120
CONECT   40  121  122  123
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45  124  125
CONECT   45   46  126  127
CONECT   46   47  128  129
CONECT   47   48  130  131
CONECT   48   49  132  133
CONECT   49   50  134  135
CONECT   50   51  136  137
CONECT   51   52  138  139
CONECT   52   53  140  141
CONECT   53   54  142  143
CONECT   54   55  144  145
CONECT   55   56  146  147
CONECT   56   57  148  149
CONECT   57   58  150  151
CONECT   58   59  152  153
CONECT   59   60  154  155
CONECT   60   61  156  157
CONECT   61   62  158  159
CONECT   62  160  161  162
END
Download

SMILES for HMDB0304692 (Isoestragole)

[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
Download

INCHI for HMDB0304692 (Isoestragole)

InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,30,32,37,40,53H,4-15,17-18,20-23,25,27-29,31,33-36,38-39,41-52H2,1-3H3/b19-16-,26-24-,32-30-,40-37-/t53-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S)-2-(Icosanoyloxy)-3-(tridecanoyloxy)propyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acidGenerator
Chemical FormulaC56H100O6
Average Molecular Weight869.41
Monoisotopic Molecular Weight868.75199094
IUPAC Name(2S)-2-(icosanoyloxy)-3-(tridecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Traditional Name(2S)-2-(icosanoyloxy)-3-(tridecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,30,32,37,40,53H,4-15,17-18,20-23,25,27-29,31,33-36,38-39,41-52H2,1-3H3/b19-16-,26-24-,32-30-,40-37-/t53-/m0/s1
InChI KeyVSGSABBJUHCJEP-IAQABCMLSA-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 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
logP10.84ALOGPS
logP19.7ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity268.76 m³·mol⁻¹ChemAxon
Polarizability114.59 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]+318.07832859911
AllCCS[M+H-H2O]+318.17332859911
AllCCS[M+Na]+317.92732859911
AllCCS[M+NH4]+317.96432859911
AllCCS[M-H]-283.15532859911
AllCCS[M+Na-2H]-290.10532859911
AllCCS[M+HCOO]-297.70232859911
DeepCCS[M+H]+319.37930932474
DeepCCS[M-H]-317.48430932474
DeepCCS[M-2H]-350.72630932474
DeepCCS[M+Na]+325.28830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 10V, Positive-QTOFsplash10-0671-0594083070-3eef93b81151eec2de872019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 20V, Positive-QTOFsplash10-000b-0593031210-6beda9662114b7c91f722019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 40V, Positive-QTOFsplash10-07vs-0591010510-c14f151a9a664b3afa5a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 10V, Negative-QTOFsplash10-0ikj-0497030020-7773356829e6113abf2c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 20V, Negative-QTOFsplash10-0ik9-0396010000-94e1d036db6b204aaf0a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 40V, Negative-QTOFsplash10-0ik9-3295000000-f31fdd9945d070916e9b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 10V, Positive-QTOFsplash10-004i-0000000090-eb32686823b7fff5e5212021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 20V, Positive-QTOFsplash10-004i-0000000090-eb32686823b7fff5e5212021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 40V, Positive-QTOFsplash10-03di-0009099090-6b185d96bae44465fc4f2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 10V, Positive-QTOFsplash10-0006-0000000090-c5c7fba455b943ad7abd2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 20V, Positive-QTOFsplash10-0006-0000000090-c5c7fba455b943ad7abd2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 40V, Positive-QTOFsplash10-0006-0000000090-c5c7fba455b943ad7abd2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 10V, Positive-QTOFsplash10-000i-0000000090-d9642ddb06255d0779fc2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 20V, Positive-QTOFsplash10-000i-0000000090-d9642ddb06255d0779fc2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoestragole 40V, Positive-QTOFsplash10-0aor-0010094030-0a96e2c178ab485424212021-10-22Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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