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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:43 UTC

Update Date

2022-03-07 02:52:40 UTC

HMDB ID

HMDB0030734

Secondary Accession Numbers

HMDB30734

Metabolite Identification

Common Name

Isomorellic acid

Description

Isomorellic acid, also known as isomorellate or butyl caproate, belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Isomorellic acid has been detected, but not quantified in, fruits and herbs and spices. This could make isomorellic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isomorellic acid.

Structure

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

  Mrv0541 02241215272D          

 41 46  0  0  0  0            999 V2000
   -3.2496    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -0.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    2.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -0.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1511   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678   -2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -0.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -0.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -1.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -0.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
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  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
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 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0030734
     RDKit          3D
Isomorellic acid
 77 82  0  0  0  0  0  0  0  0999 V2000
    2.2578    4.0053   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    2.9548   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    3.0327    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.0005   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    0.9211    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.4299    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -0.9455   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -2.1910   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -2.9807   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108   -4.1978   -1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -2.4477   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -1.1892    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.6482    1.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.2198    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9145   -3.2377    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7000    0.7578    1.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -0.2972    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -0.0013   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    0.7553   -1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    1.5767   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    2.1632   -3.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999    2.0618   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997    2.8673   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    1.8653    0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -1.1672    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725   -0.9942   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -3.1963   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -4.3488   -0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -2.7150   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -2.0069   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -0.6522   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -0.6994   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0456   -0.2206   -0.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    3.4682   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    4.6282   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5726    2.3954    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    2.8112    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    1.9967   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.9889    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9936   -4.9110   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0490    0.2663    4.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220    0.1685    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0607   -1.0969   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.3043   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    0.6203   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452    2.4624   -3.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 70  1  0
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 39 72  1  0
 39 73  1  0
 39 74  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
M  END

  Mrv0541 02241215272D          

 41 46  0  0  0  0            999 V2000
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   -2.5844    1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4860    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9469    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9469   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -0.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -1.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -0.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 33  1  0  0  0  0
 28 40  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 37  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030734

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C(O)=O)OC5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-

> <INCHI_KEY>
COVMVPHACFXMAX-YVLHZVERSA-N

> <FORMULA>
C33H36O8

> <MOLECULAR_WEIGHT>
560.6341

> <EXACT_MASS>
560.241018128

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
59.77894842006869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
6.046089143666666

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.777262558272119

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7568983383491994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9992738678995083

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
155.43600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030734
     RDKit          3D
Isomorellic acid
 77 82  0  0  0  0  0  0  0  0999 V2000
    2.2578    4.0053   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    2.9548   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    3.0327    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.0005   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    0.9211    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.4299    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -0.9455   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -2.1910   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -2.9807   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108   -4.1978   -1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -2.4477   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -1.1892    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.6482    1.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.2198    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -2.5881    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -3.2377    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -2.3453    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -1.9762    2.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -1.0975    2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    0.3472    2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    1.2424    3.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028    0.5505    3.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000    0.7578    1.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -0.2972    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -0.0013   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    0.7553   -1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    1.5767   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    2.1632   -3.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999    2.0618   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997    2.8673   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    1.8653    0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -1.1672    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725   -0.9942   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -3.1963   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -4.3488   -0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -2.7150   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -2.0069   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -0.6522   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -0.6994   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    0.3052   -2.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456   -0.2206   -0.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    3.4682   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    4.6282   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    4.6530   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.0788    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    2.3954    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    2.8112    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    1.9967   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.9889    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    0.9913    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -4.9110   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -4.2536    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -2.8568    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -1.5728    3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -2.9275    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -1.3157    3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    1.3860    4.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.8979    3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    2.2483    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    0.2663    4.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220    0.1685    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    1.6726    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -1.0969   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.3043   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    0.6203   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452    2.4624   -3.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066    1.3397   -4.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    3.0421   -3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    1.6637    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -3.6984   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473   -2.3683   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    0.2706    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020   -1.5208    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700   -0.9315   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -0.2200   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    1.2351   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    0.4701   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  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  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  1  0
 32 33  2  0
 15 34  1  0
 34 35  2  0
  8 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 12  6  2  0
 19 14  1  0
 41  7  1  0
 34 11  1  0
 24 14  1  0
 32 17  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
 10 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 31 69  1  0
 36 70  1  0
 37 71  1  0
 39 72  1  0
 39 73  1  0
 39 74  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.066   2.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.824   3.009   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.487   2.244   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.487   0.716   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.824  -0.047   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.149   4.538   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.149   3.009   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.907   2.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.430   3.009   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.768   2.244   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.009   3.009   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.347   2.244   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.876   2.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.640   1.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.768   0.716   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.430  -0.047   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.907   0.716   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.149  -0.047   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.149  -1.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.487  -2.244   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.430   4.538   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.404  -0.047   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.066   0.716   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.404   1.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.149  -4.538   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.487  -3.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.824  -4.538   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.347  -0.811   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.430  -4.538   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.430  -3.009   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.768  -2.244   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.768  -0.811   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.009  -0.047   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.347   0.716   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.685  -0.047   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.149  -3.009   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.907  -2.244   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.907  -0.811   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.876  -2.244   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.876  -0.811   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.404  -0.811   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4   23                                                       
CONECT    6    7                                                            
CONECT    7    3    6    8                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   10   14   16   33                                             
CONECT   16   15   17                                                       
CONECT   17    8   16   18                                                  
CONECT   18    4   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   26                                                       
CONECT   21    9                                                            
CONECT   22   23                                                            
CONECT   23    1    5   22   24                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   20   25   27                                                  
CONECT   27   26                                                            
CONECT   28   33   40                                                       
CONECT   29   30                                                            
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   15   28   32   34                                             
CONECT   34   12   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   30   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   14   28   39   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0030734
HETATM    1  C1  UNL     1       2.258   4.005  -1.312  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.529   2.955  -0.295  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.791   3.033   0.481  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.649   2.001  -0.114  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.815   0.921   0.856  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.792  -0.430   0.235  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.868  -0.945  -0.448  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.808  -2.191  -1.017  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.640  -2.981  -0.919  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.611  -4.198  -1.487  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.570  -2.448  -0.229  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.613  -1.189   0.353  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.459  -0.648   1.049  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.710  -1.220   1.168  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.788  -2.588   0.635  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.914  -3.238   0.849  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.984  -2.345   1.440  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.397  -1.976   2.810  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.204  -1.098   2.587  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.634   0.347   2.623  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.675   1.242   3.365  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.003   0.550   3.228  1.00  0.00           C  
HETATM   23  O3  UNL     1      -2.700   0.758   1.315  1.00  0.00           O  
HETATM   24  C21 UNL     1      -2.797  -0.297   0.471  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.322  -0.001  -0.879  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.825   0.755  -1.932  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.780   1.577  -2.149  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.903   2.163  -3.597  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.700   2.062  -1.205  1.00  0.00           C  
HETATM   30  O4  UNL     1      -5.600   2.867  -1.692  1.00  0.00           O  
HETATM   31  O5  UNL     1      -4.836   1.865   0.102  1.00  0.00           O  
HETATM   32  C27 UNL     1      -3.984  -1.167   0.532  1.00  0.00           C  
HETATM   33  O6  UNL     1      -4.973  -0.994  -0.116  1.00  0.00           O  
HETATM   34  C28 UNL     1      -0.684  -3.196  -0.091  1.00  0.00           C  
HETATM   35  O7  UNL     1      -0.813  -4.349  -0.590  1.00  0.00           O  
HETATM   36  C29 UNL     1       3.962  -2.715  -1.735  1.00  0.00           C  
HETATM   37  C30 UNL     1       5.074  -2.007  -1.848  1.00  0.00           C  
HETATM   38  C31 UNL     1       5.185  -0.652  -1.248  1.00  0.00           C  
HETATM   39  C32 UNL     1       6.409  -0.699  -0.322  1.00  0.00           C  
HETATM   40  C33 UNL     1       5.587   0.305  -2.375  1.00  0.00           C  
HETATM   41  O8  UNL     1       4.046  -0.221  -0.581  1.00  0.00           O  
HETATM   42  H1  UNL     1       2.007   3.468  -2.258  1.00  0.00           H  
HETATM   43  H2  UNL     1       3.143   4.628  -1.528  1.00  0.00           H  
HETATM   44  H3  UNL     1       1.402   4.653  -1.001  1.00  0.00           H  
HETATM   45  H4  UNL     1       4.221   4.079   0.428  1.00  0.00           H  
HETATM   46  H5  UNL     1       4.573   2.395   0.027  1.00  0.00           H  
HETATM   47  H6  UNL     1       3.669   2.811   1.549  1.00  0.00           H  
HETATM   48  H7  UNL     1       0.735   1.997  -0.712  1.00  0.00           H  
HETATM   49  H8  UNL     1       1.031   0.989   1.649  1.00  0.00           H  
HETATM   50  H9  UNL     1       2.784   0.991   1.419  1.00  0.00           H  
HETATM   51  H10 UNL     1       0.994  -4.911  -1.575  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.140  -4.254   0.666  1.00  0.00           H  
HETATM   53  H12 UNL     1      -4.940  -2.857   1.512  1.00  0.00           H  
HETATM   54  H13 UNL     1      -4.184  -1.573   3.439  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.021  -2.928   3.267  1.00  0.00           H  
HETATM   56  H15 UNL     1      -1.367  -1.316   3.279  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.069   1.386   4.407  1.00  0.00           H  
HETATM   58  H17 UNL     1      -0.643   0.898   3.354  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.716   2.248   2.894  1.00  0.00           H  
HETATM   60  H19 UNL     1      -4.049   0.266   4.295  1.00  0.00           H  
HETATM   61  H20 UNL     1      -4.822   0.169   2.607  1.00  0.00           H  
HETATM   62  H21 UNL     1      -4.148   1.673   3.234  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.061  -1.097  -1.291  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.196   0.304  -0.708  1.00  0.00           H  
HETATM   65  H24 UNL     1      -2.204   0.620  -2.934  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.945   2.462  -3.695  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.707   1.340  -4.282  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.258   3.042  -3.673  1.00  0.00           H  
HETATM   69  H28 UNL     1      -5.720   1.664   0.593  1.00  0.00           H  
HETATM   70  H29 UNL     1       3.885  -3.698  -2.172  1.00  0.00           H  
HETATM   71  H30 UNL     1       5.947  -2.368  -2.374  1.00  0.00           H  
HETATM   72  H31 UNL     1       6.516   0.271   0.163  1.00  0.00           H  
HETATM   73  H32 UNL     1       6.302  -1.521   0.422  1.00  0.00           H  
HETATM   74  H33 UNL     1       7.270  -0.931  -0.996  1.00  0.00           H  
HETATM   75  H34 UNL     1       6.421  -0.220  -2.922  1.00  0.00           H  
HETATM   76  H35 UNL     1       5.996   1.235  -1.922  1.00  0.00           H  
HETATM   77  H36 UNL     1       4.773   0.470  -3.080  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4    4
CONECT    3   45   46   47
CONECT    4    5   48
CONECT    5    6   49   50
CONECT    6    7   12   12
CONECT    7    8    8   41
CONECT    8    9   36
CONECT    9   10   11   11
CONECT   10   51
CONECT   11   12   34
CONECT   12   13
CONECT   13   14
CONECT   14   15   19   24
CONECT   15   16   16   34
CONECT   16   17   52
CONECT   17   18   32   53
CONECT   18   19   54   55
CONECT   19   20   56
CONECT   20   21   22   23
CONECT   21   57   58   59
CONECT   22   60   61   62
CONECT   23   24
CONECT   24   25   32
CONECT   25   26   63   64
CONECT   26   27   27   65
CONECT   27   28   29
CONECT   28   66   67   68
CONECT   29   30   30   31
CONECT   31   69
CONECT   32   33   33
CONECT   34   35   35
CONECT   36   37   37   70
CONECT   37   38   71
CONECT   38   39   40   41
CONECT   39   72   73   74
CONECT   40   75   76   77
END

HMDB0030734
     RDKit          3D
Isomorellic acid
 77 82  0  0  0  0  0  0  0  0999 V2000
    2.2578    4.0053   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    2.9548   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    3.0327    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.0005   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    0.9211    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.4299    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -0.9455   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -2.1910   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -2.9807   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108   -4.1978   -1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -2.4477   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -1.1892    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.6482    1.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.2198    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -2.5881    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -3.2377    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -2.3453    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -1.9762    2.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -1.0975    2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    0.3472    2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    1.2424    3.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028    0.5505    3.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000    0.7578    1.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -0.2972    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -0.0013   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    0.7553   -1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    1.5767   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    2.1632   -3.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999    2.0618   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997    2.8673   -1.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    1.8653    0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -1.1672    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725   -0.9942   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -3.1963   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -4.3488   -0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -2.7150   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -2.0069   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -0.6522   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -0.6994   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    0.3052   -2.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456   -0.2206   -0.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    3.4682   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    4.6282   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    4.6530   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.0788    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    2.3954    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    2.8112    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    1.9967   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.9889    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    0.9913    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -4.9110   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -4.2536    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -2.8568    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -1.5728    3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -2.9275    3.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -1.3157    3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    1.3860    4.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.8979    3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    2.2483    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    0.2663    4.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220    0.1685    2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    1.6726    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -1.0969   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.3043   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    0.6203   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452    2.4624   -3.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066    1.3397   -4.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    3.0421   -3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    1.6637    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -3.6984   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473   -2.3683   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    0.2706    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020   -1.5208    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700   -0.9315   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -0.2200   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    1.2351   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    0.4701   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  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  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  1  0
 32 33  2  0
 15 34  1  0
 34 35  2  0
  8 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 12  6  2  0
 19 14  1  0
 41  7  1  0
 34 11  1  0
 24 14  1  0
 32 17  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
 10 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 31 69  1  0
 36 70  1  0
 37 71  1  0
 39 72  1  0
 39 73  1  0
 39 74  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isomorellate	Generator
Butyl hexanoic acid	HMDB
Butyl caproate	HMDB
Butyl caprylate	HMDB
Butyl ester OF hexanoic acid	HMDB
FEMA 2201	HMDB
Hexanoic acid, butyl ester	HMDB
N-Butyl caproate	HMDB
N-Butyl hexanoate	HMDB
N-Butyl N-hexanoate	HMDB
N-Caproic acid N-butyl ester	HMDB
(2Z)-4-[12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoate	HMDB
Morellic acid	HMDB

Chemical Formula

C₃₃H₃₆O₈

Average Molecular Weight

560.6341

Monoisotopic Molecular Weight

560.241018128

IUPAC Name

(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C(O)=O)OC5(C)C

InChI Identifier

InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-

InChI Key

COVMVPHACFXMAX-YVLHZVERSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl ketone
Alkyl aryl ether
Cyclohexenone
Oxepane
Benzenoid
Vinylogous acid
Tetrahydrofuran
Ketone
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030734)
Cell membrane (HMDB: HMDB0030734)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030734)

Source

Exogenous

Exogenous (HMDB: HMDB0030734)

Food

Food (HMDB: HMDB0030734)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0030734)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0030734)

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
Water Solubility	0.0015 g/L	ALOGPS
logP	4.62	ALOGPS
logP	6.05	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	155.44 m³·mol⁻¹	ChemAxon
Polarizability	59.78 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	228.869	31661259
DarkChem	[M-H]-	217.676	31661259
DeepCCS	[M-2H]-	267.263	30932474
DeepCCS	[M+Na]+	241.462	30932474
AllCCS	[M+H]+	228.9	32859911
AllCCS	[M+H-H2O]+	227.4	32859911
AllCCS	[M+NH4]+	230.3	32859911
AllCCS	[M+Na]+	230.7	32859911
AllCCS	[M-H]-	238.2	32859911
AllCCS	[M+Na-2H]-	240.2	32859911
AllCCS	[M+HCOO]-	242.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isomorellic acid	CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C(O)=O)OC5(C)C	5749.7	Standard polar	33892256
Isomorellic acid	CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C(O)=O)OC5(C)C	3835.8	Standard non polar	33892256
Isomorellic acid	CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C(O)=O)OC5(C)C	3949.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isomorellic acid,1TMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)C(=O)O)C5=O)C(=O)C2=C(O[Si](C)(C)C)C2=C1OC(C)(C)C=C2	4032.8	Semi standard non polar	33892256
Isomorellic acid,1TMS,isomer #2	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)C(=O)O[Si](C)(C)C)C5=O)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	3966.0	Semi standard non polar	33892256
Isomorellic acid,1TMS,isomer #3	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C)C3(C/C=C(/C)C(=O)O)OC(C)(C)C4C5)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	3919.6	Semi standard non polar	33892256
Isomorellic acid,2TMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)C(=O)O[Si](C)(C)C)C5=O)C(=O)C2=C(O[Si](C)(C)C)C2=C1OC(C)(C)C=C2	3922.7	Semi standard non polar	33892256
Isomorellic acid,2TMS,isomer #2	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C)C3(C/C=C(/C)C(=O)O)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C)C2=C1OC(C)(C)C=C2	3870.9	Semi standard non polar	33892256
Isomorellic acid,2TMS,isomer #3	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C)C3(C/C=C(/C)C(=O)O[Si](C)(C)C)OC(C)(C)C4C5)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	3820.1	Semi standard non polar	33892256
Isomorellic acid,3TMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C)C3(C/C=C(/C)C(=O)O[Si](C)(C)C)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C)C2=C1OC(C)(C)C=C2	3784.7	Semi standard non polar	33892256
Isomorellic acid,3TMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C)C3(C/C=C(/C)C(=O)O[Si](C)(C)C)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C)C2=C1OC(C)(C)C=C2	3821.2	Standard non polar	33892256
Isomorellic acid,1TBDMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)C(=O)O)C5=O)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C)(C)C=C2	4275.5	Semi standard non polar	33892256
Isomorellic acid,1TBDMS,isomer #2	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C5=O)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	4212.6	Semi standard non polar	33892256
Isomorellic acid,1TBDMS,isomer #3	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)C(=O)O)OC(C)(C)C4C5)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	4158.9	Semi standard non polar	33892256
Isomorellic acid,2TBDMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C5=O)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C)(C)C=C2	4359.9	Semi standard non polar	33892256
Isomorellic acid,2TBDMS,isomer #2	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)C(=O)O)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C)(C)C=C2	4324.1	Semi standard non polar	33892256
Isomorellic acid,2TBDMS,isomer #3	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)OC(C)(C)C4C5)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	4262.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3000190000-5ccd58feb8356dce5577	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS (1 TMS) - 70eV, Positive	splash10-014i-4100039000-4e27ff9691f49b43df0c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS ("Isomorellic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomorellic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	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 - Isomorellic acid 10V, Positive-QTOF	splash10-03xu-0010190000-e6580faa402eb6f281a0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomorellic acid 20V, Positive-QTOF	splash10-014r-5020890000-b0762af03545984977bf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomorellic acid 40V, Positive-QTOF	splash10-0ap0-3090500000-a91493ab4b0719665376	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomorellic acid 10V, Negative-QTOF	splash10-0a4i-0010190000-f1a314f26866136b6250	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomorellic acid 20V, Negative-QTOF	splash10-0aor-1032290000-90525eaf06c7235ee276	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomorellic acid 40V, Negative-QTOF	splash10-05g3-2691120000-1ca2694685abe5c7ebcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomorellic acid 10V, Positive-QTOF	splash10-03di-0000090000-e1ff69a699d97b46410f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomorellic acid 20V, Positive-QTOF	splash10-08fu-0000290000-1763d257815dd698f7c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomorellic acid 40V, Positive-QTOF	splash10-0f6x-6000980000-f0ed7b52eb2fd654f7e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomorellic acid 10V, Negative-QTOF	splash10-0a4i-0000090000-47ed5b46695395a54cfb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomorellic acid 20V, Negative-QTOF	splash10-0a4i-0000190000-2a63176a1c63f8d1ed28	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomorellic acid 40V, Negative-QTOF	splash10-05mo-3080930000-c3e5e4499c90419fed9b	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002660

KNApSAcK ID

Not Available

Chemspider ID

11791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12294

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isomorellic acid (HMDB0030734)

MOL for HMDB0030734 (Isomorellic acid)

3D MOL for HMDB0030734 (Isomorellic acid)

3D SDF for HMDB0030734 (Isomorellic acid)

3D-SDF for HMDB0030734 (Isomorellic acid)

PDB for HMDB0030734 (Isomorellic acid)

3D PDB for HMDB0030734 (Isomorellic acid)

SMILES for HMDB0030734 (Isomorellic acid)

INCHI for HMDB0030734 (Isomorellic acid)

Structure for HMDB0030734 (Isomorellic acid)

3D Structure for HMDB0030734 (Isomorellic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra