Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:26:01 UTC

Update Date

2021-09-26 22:51:54 UTC

HMDB ID

HMDB0244263

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-

Description

1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-, also known as thymolphthalein monophosphate, sodium salt, belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on 1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1(3h)-isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309102123262D          

 36 39  0  0  0  0            999 V2000
    1.3862    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -2.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    3.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    3.8880    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    4.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    4.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    3.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  4 36  1  0  0  0  0
M  END

HMDB0244263
     RDKit          3D
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-m...
 67 70  0  0  0  0  0  0  0  0999 V2000
    0.4858   -1.7367   -2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -0.6276   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    0.0988   -2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    1.1191   -2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864    1.8140   -3.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    1.4653   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    2.5798   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    2.7216    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    3.8987   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.7628   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.2782   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -0.9089    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -0.6356    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.2851   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    0.6602   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    1.6259   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    2.2716   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    2.6769   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    0.1202    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    0.4816    0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -0.2216    1.4139 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5443    0.2358    2.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199   -1.9117    1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3487    0.2781    0.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -0.7767    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -1.1584    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -2.1068    2.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -0.1952    1.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.8995    2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -0.5120    3.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -2.2361    1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -3.3649    2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -4.6111    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -4.6485    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -3.5162    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -2.2899    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -2.6653   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -1.4487   -3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -1.9458   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -0.2080   -3.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    1.5731   -4.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    2.4476   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    3.5317    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    2.9790    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459    1.7464    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    4.4015   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    4.5691   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    3.7852   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    1.0885    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.7411   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207    1.0314   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.5038   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    2.7732   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    2.9836   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    2.4015   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    3.5809   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    3.0167    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1734   -2.2300    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9472    0.3003    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -1.2319    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -3.1843    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -1.8703    3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -2.0084    3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -3.3006    3.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -5.4814    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -5.6489    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -3.6909   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 11  2  1  0
 36 12  1  0
 26 13  1  0
 36 31  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
M  END

  Mrv1652309102123262D          

 36 39  0  0  0  0            999 V2000
    1.3862    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -2.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    3.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    3.8880    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    4.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    4.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    3.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  4 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244263

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(O)C=C(C)C(=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C(OP(O)(O)=O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H31O7P/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33/h7-16,29H,1-6H3,(H2,31,32,33)

> <INCHI_KEY>
JWBPMLSZYOGYFD-UHFFFAOYSA-N

> <FORMULA>
C28H31O7P

> <MOLECULAR_WEIGHT>
510.523

> <EXACT_MASS>
510.180740336

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.691621582528626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{1-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-oxo-1,3-dihydro-2-benzofuran-1-yl}-5-methyl-2-(propan-2-yl)phenoxy)phosphonic acid

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
7.216297390666667

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.74089846164826

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7852484907498902

> <JCHEM_PKA_STRONGEST_BASIC>
-5.714356411776216

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
140.3742

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[1-(4-hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-isopropyl-5-methylphenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244263
     RDKit          3D
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-m...
 67 70  0  0  0  0  0  0  0  0999 V2000
    0.4858   -1.7367   -2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -0.6276   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    0.0988   -2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    1.1191   -2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864    1.8140   -3.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    1.4653   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    2.5798   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    2.7216    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    3.8987   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.7628   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.2782   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -0.9089    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -0.6356    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.2851   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    0.6602   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    1.6259   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    2.2716   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    2.6769   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    0.1202    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    0.4816    0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -0.2216    1.4139 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5443    0.2358    2.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199   -1.9117    1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3487    0.2781    0.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -0.7767    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -1.1584    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -2.1068    2.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -0.1952    1.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.8995    2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -0.5120    3.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -2.2361    1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -3.3649    2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -4.6111    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -4.6485    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -3.5162    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -2.2899    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -2.6653   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -1.4487   -3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -1.9458   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -0.2080   -3.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    1.5731   -4.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    2.4476   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    3.5317    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    2.9790    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459    1.7464    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    4.4015   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    4.5691   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    3.7852   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    1.0885    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.7411   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207    1.0314   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.5038   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    2.7732   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    2.9836   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    2.4015   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    3.5809   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    3.0167    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1734   -2.2300    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9472    0.3003    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -1.2319    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -3.1843    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -1.8703    3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -2.0084    3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -3.3006    3.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -5.4814    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -5.6489    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -3.6909   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 11  2  1  0
 36 12  1  0
 26 13  1  0
 36 31  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.588   2.991   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.002   2.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.542   3.023   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.875   2.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.875   0.713   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.542  -0.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.792   0.713   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.661  -4.081   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.220  -1.303   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.752   1.350   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.284   1.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.910   2.918   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.005   4.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.473   4.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.847   2.596   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.588   3.515   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.341   5.778   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       3.777   7.258   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0       3.228   8.697   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.216   7.806   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.338   6.709   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.647   3.348   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.766   4.597   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.246   2.717   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.395  -0.132   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.885   0.430   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.799  -1.705   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.173   3.262   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   36                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   17   18                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    8                                                       
CONECT   18    8   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   20   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    4                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0244263
HETATM    1  C1  UNL     1       0.486  -1.737  -2.118  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.332  -0.628  -1.715  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.043   0.099  -2.706  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.903   1.119  -2.403  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.586   1.814  -3.390  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.096   1.465  -1.084  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.038   2.580  -0.748  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.212   2.722   0.740  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.443   3.899  -1.248  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.405   0.763  -0.114  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.526  -0.278  -0.424  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.812  -0.909   0.712  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.622  -0.636   0.599  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.105   0.285  -0.356  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.426   0.660  -0.457  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.906   1.626  -1.473  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.783   2.272  -2.230  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.823   2.677  -0.936  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.350   0.120   0.414  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.682   0.482   0.331  1.00  0.00           O  
HETATM   21  P1  UNL     1      -5.804  -0.222   1.414  1.00  0.00           P  
HETATM   22  O3  UNL     1      -5.544   0.236   2.817  1.00  0.00           O  
HETATM   23  O4  UNL     1      -5.720  -1.912   1.371  1.00  0.00           O  
HETATM   24  O5  UNL     1      -7.349   0.278   0.942  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.915  -0.777   1.357  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.557  -1.158   1.457  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.168  -2.107   2.506  1.00  0.00           C  
HETATM   28  O6  UNL     1       1.304  -0.195   1.860  1.00  0.00           O  
HETATM   29  C22 UNL     1       2.318  -0.899   2.472  1.00  0.00           C  
HETATM   30  O7  UNL     1       3.149  -0.512   3.322  1.00  0.00           O  
HETATM   31  C23 UNL     1       2.209  -2.236   1.893  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.885  -3.365   2.280  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.575  -4.611   1.784  1.00  0.00           C  
HETATM   34  C26 UNL     1       1.544  -4.648   0.876  1.00  0.00           C  
HETATM   35  C27 UNL     1       0.868  -3.516   0.486  1.00  0.00           C  
HETATM   36  C28 UNL     1       1.177  -2.290   0.972  1.00  0.00           C  
HETATM   37  H1  UNL     1       1.061  -2.665  -2.382  1.00  0.00           H  
HETATM   38  H2  UNL     1       0.103  -1.449  -3.161  1.00  0.00           H  
HETATM   39  H3  UNL     1      -0.432  -1.946  -1.590  1.00  0.00           H  
HETATM   40  H4  UNL     1       1.861  -0.208  -3.737  1.00  0.00           H  
HETATM   41  H5  UNL     1       3.458   1.573  -4.373  1.00  0.00           H  
HETATM   42  H6  UNL     1       5.017   2.448  -1.236  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.922   3.532   1.006  1.00  0.00           H  
HETATM   44  H8  UNL     1       3.267   2.979   1.252  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.546   1.746   1.203  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.859   4.402  -0.460  1.00  0.00           H  
HETATM   47  H11 UNL     1       4.321   4.569  -1.453  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.924   3.785  -2.206  1.00  0.00           H  
HETATM   49  H13 UNL     1       2.607   1.089   0.894  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.381   0.741  -1.030  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.521   1.031  -2.212  1.00  0.00           H  
HETATM   52  H16 UNL     1      -1.208   1.504  -2.771  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.125   2.773  -1.465  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.182   2.984  -2.972  1.00  0.00           H  
HETATM   55  H19 UNL     1      -4.901   2.401  -1.034  1.00  0.00           H  
HETATM   56  H20 UNL     1      -3.716   3.581  -1.598  1.00  0.00           H  
HETATM   57  H21 UNL     1      -3.567   3.017   0.085  1.00  0.00           H  
HETATM   58  H22 UNL     1      -6.173  -2.230   2.207  1.00  0.00           H  
HETATM   59  H23 UNL     1      -7.947   0.300   1.737  1.00  0.00           H  
HETATM   60  H24 UNL     1      -3.581  -1.232   2.061  1.00  0.00           H  
HETATM   61  H25 UNL     1      -1.298  -3.184   2.232  1.00  0.00           H  
HETATM   62  H26 UNL     1      -0.282  -1.870   3.087  1.00  0.00           H  
HETATM   63  H27 UNL     1      -1.992  -2.008   3.313  1.00  0.00           H  
HETATM   64  H28 UNL     1       3.708  -3.301   3.012  1.00  0.00           H  
HETATM   65  H29 UNL     1       3.115  -5.481   2.099  1.00  0.00           H  
HETATM   66  H30 UNL     1       1.308  -5.649   0.492  1.00  0.00           H  
HETATM   67  H31 UNL     1       0.069  -3.691  -0.205  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   11
CONECT    3    4   40
CONECT    4    5    6    6
CONECT    5   41
CONECT    6    7   10
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   46   47   48
CONECT   10   11   11   49
CONECT   11   12
CONECT   12   13   28   36
CONECT   13   14   14   26
CONECT   14   15   50
CONECT   15   16   19   19
CONECT   16   17   18   51
CONECT   17   52   53   54
CONECT   18   55   56   57
CONECT   19   20   25
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   58
CONECT   24   59
CONECT   25   26   26   60
CONECT   26   27
CONECT   27   61   62   63
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   32   36
CONECT   32   33   64
CONECT   33   34   34   65
CONECT   34   35   66
CONECT   35   36   36   67
END

HMDB0244263
     RDKit          3D
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-m...
 67 70  0  0  0  0  0  0  0  0999 V2000
    0.4858   -1.7367   -2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317   -0.6276   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    0.0988   -2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    1.1191   -2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864    1.8140   -3.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    1.4653   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    2.5798   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    2.7216    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    3.8987   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.7628   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.2782   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -0.9089    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -0.6356    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.2851   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    0.6602   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    1.6259   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    2.2716   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    2.6769   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    0.1202    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    0.4816    0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -0.2216    1.4139 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5443    0.2358    2.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199   -1.9117    1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3487    0.2781    0.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152   -0.7767    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -1.1584    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -2.1068    2.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -0.1952    1.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.8995    2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -0.5120    3.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -2.2361    1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -3.3649    2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -4.6111    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -4.6485    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -3.5162    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -2.2899    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -2.6653   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -1.4487   -3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -1.9458   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -0.2080   -3.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    1.5731   -4.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    2.4476   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    3.5317    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    2.9790    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459    1.7464    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    4.4015   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    4.5691   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    3.7852   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    1.0885    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.7411   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207    1.0314   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.5038   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    2.7732   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    2.9836   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    2.4015   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    3.5809   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    3.0167    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1734   -2.2300    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9472    0.3003    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -1.2319    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -3.1843    2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -1.8703    3.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -2.0084    3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -3.3006    3.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -5.4814    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -5.6489    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -3.6909   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 11  2  1  0
 36 12  1  0
 26 13  1  0
 36 31  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Thymolphthalein monophosphate	HMDB
Thymolphthalein monophosphate, disodium salt	HMDB
Thymolphthalein monophosphate, magnesium salt	HMDB
Thymolphthalein monophosphate, magnesium, sodium salt (2:1:4)	HMDB
Thymolphthalein monophosphate, monomagnesium salt	HMDB
Thymolphthalein monophosphate, sodium salt	HMDB

Chemical Formula

C₂₈H₃₁O₇P

Average Molecular Weight

510.523

Monoisotopic Molecular Weight

510.180740336

IUPAC Name

(4-{1-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-oxo-1,3-dihydro-2-benzofuran-1-yl}-5-methyl-2-(propan-2-yl)phenoxy)phosphonic acid

Traditional Name

4-[1-(4-hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-isopropyl-5-methylphenoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C=C(C)C(=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C(OP(O)(O)=O)C=C1C

InChI Identifier

InChI=1S/C28H31O7P/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33/h7-16,29H,1-6H3,(H2,31,32,33)

InChI Key

JWBPMLSZYOGYFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Phenyl phosphate
P-cymene
Aromatic monoterpenoid
Aryl phosphate
Aryl phosphomonoester
Benzofuranone
Bicyclic monoterpenoid
Monoterpenoid
Isobenzofuranone
Phthalide
Cumene
Isocoumaran
Phenylpropane
M-cresol
Phenoxy compound
Toluene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Organic phosphoric acid derivative
Monocyclic benzene moiety
Benzenoid
Phosphoric acid ester
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.91	ALOGPS
logP	7.22	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.37 m³·mol⁻¹	ChemAxon
Polarizability	52.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	239.995	30932474
DeepCCS	[M+Na]+	215.419	30932474
AllCCS	[M+H]+	219.6	32859911
AllCCS	[M+H-H2O]+	217.6	32859911
AllCCS	[M+NH4]+	221.5	32859911
AllCCS	[M+Na]+	222.0	32859911
AllCCS	[M-H]-	220.0	32859911
AllCCS	[M+Na-2H]-	220.7	32859911
AllCCS	[M+HCOO]-	221.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-	CC(C)C1=C(O)C=C(C)C(=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C(OP(O)(O)=O)C=C1C	5117.8	Standard polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-	CC(C)C1=C(O)C=C(C)C(=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C(OP(O)(O)=O)C=C1C	3400.1	Standard non polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-	CC(C)C1=C(O)C=C(C)C(=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C(OP(O)(O)=O)C=C1C	3933.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O)O[Si](C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	3600.4	Semi standard non polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O)O[Si](C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	3615.5	Standard non polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O)O[Si](C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	4293.8	Standard polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,2TMS,isomer #2	CC1=CC(O)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	3594.0	Semi standard non polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,2TMS,isomer #2	CC1=CC(O)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	3644.8	Standard non polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,2TMS,isomer #2	CC1=CC(O)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	4200.9	Standard polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	3580.3	Semi standard non polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	3663.2	Standard non polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	4048.8	Standard polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	3974.7	Semi standard non polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	3966.4	Standard non polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	4450.9	Standard polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,2TBDMS,isomer #2	CC1=CC(O)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	3939.5	Semi standard non polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,2TBDMS,isomer #2	CC1=CC(O)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	3951.0	Standard non polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,2TBDMS,isomer #2	CC1=CC(O)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	4394.2	Standard polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	4108.1	Semi standard non polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	4149.5	Standard non polar	33892256
1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)C)C=C1C1(C2=CC(C(C)C)=C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C2C)OC(=O)C2=CC=CC=C21	4296.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]- 10V, Positive-QTOF	splash10-03di-0000290000-ffc869d1441d05211414	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]- 20V, Positive-QTOF	splash10-08fr-1004980000-feb5826d9d15c770f3c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]- 40V, Positive-QTOF	splash10-03di-1091000000-ff9e4f98a7bd3198efa3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]- 10V, Negative-QTOF	splash10-004i-9000010000-59cfd9799d12bb681fd3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]- 20V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]- 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78011

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86497

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]- (HMDB0244263)

MOL for HMDB0244263 (1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-)

3D MOL for HMDB0244263 (1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-)

3D SDF for HMDB0244263 (1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-)

3D-SDF for HMDB0244263 (1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-)

PDB for HMDB0244263 (1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-)

3D PDB for HMDB0244263 (1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-)

SMILES for HMDB0244263 (1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-)

INCHI for HMDB0244263 (1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-)

Structure for HMDB0244263 (1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-)

3D Structure for HMDB0244263 (1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra