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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:25:08 UTC

Update Date

2022-03-07 02:54:30 UTC

HMDB ID

HMDB0035434

Secondary Accession Numbers

HMDB35434

Metabolite Identification

Common Name

Isomasticadienonalic acid

Description

Isomasticadienonalic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Isomasticadienonalic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061308272D          

 34 37  0  0  0  0            999 V2000
    0.8667    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  2  0  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  2  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26 19  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  4  1  0  0  0  0
 28 15  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29  5  1  0  0  0  0
 29 17  1  0  0  0  0
 29 21  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  2  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
M  END

HMDB0035434
     RDKit          3D
Isomasticadienonalic acid
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.8674    1.6488    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212    0.4713   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965   -0.6268   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -0.7717    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.0597    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    0.0423    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.2349   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -0.6499   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    0.1921    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    0.4230    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.3770    2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -0.7847    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -2.0267    2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -0.6564    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    0.3695   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    0.9047   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -0.2794   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -0.7510    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -2.1807   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    0.9010   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    1.6440    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    1.8501   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    1.2038   -2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    0.6662   -2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4161    0.7869   -2.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -0.0097   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2899    0.7599    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2191   -1.3667   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -0.3223   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -1.2087    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -1.6722    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435    0.5101   -1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -0.5017   -2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3822    1.3941    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    2.0783    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    2.4190   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652   -1.5009   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -1.5765    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.1537    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914   -2.0332    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -1.1533    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    0.9782    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    1.1892   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.2025    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    1.4258    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -0.3153    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    1.3067    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571    0.1225    3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -2.0511    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -2.9420    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -1.7968    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    1.7798   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.2098   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -1.1148   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -0.0427   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   -2.7183    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.3410   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -2.7125   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    2.3789    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    2.2805    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    0.9958    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    2.4616   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    2.6107   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    2.0070   -3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    0.4320   -3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868    0.6089    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3540    0.3828    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4022    1.8430   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240   -1.7227    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -1.3029   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811   -2.0743   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666   -0.9104   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948   -2.1397    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -0.8006    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -2.5837    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -1.9788    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0913    1.7334   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
  4  5  1  0
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 18  9  1  0
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 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 34 78  1  0
M  END


  Mrv0541 05061308272D          

 34 37  0  0  0  0            999 V2000
    0.8667    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 17  1  0  0  0  0
 29 21  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  2  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035434

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(=C/CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+

> <INCHI_KEY>
CTZUXTNMDDRMNB-UFWORHAWSA-N

> <FORMULA>
C30H44O4

> <MOLECULAR_WEIGHT>
468.668

> <EXACT_MASS>
468.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.35320991198303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methyl-7-oxo-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
6.239001990333334

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.18128614765423

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.580212422500054

> <JCHEM_PKA_STRONGEST_BASIC>
-6.893959346368622

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
136.2055

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-7-oxo-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035434
     RDKit          3D
Isomasticadienonalic acid
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.8674    1.6488    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212    0.4713   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965   -0.6268   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -0.7717    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.0597    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    0.0423    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.2349   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -0.6499   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    0.1921    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    0.4230    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.3770    2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -0.7847    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -2.0267    2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -0.6564    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    0.3695   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    0.9047   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -0.2794   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -0.7510    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -2.1807   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    0.9010   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    1.6440    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    1.8501   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    1.2038   -2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    0.6662   -2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4161    0.7869   -2.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -0.0097   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2899    0.7599    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2191   -1.3667   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -0.3223   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -1.2087    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -1.6722    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435    0.5101   -1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -0.5017   -2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004    1.6639   -2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    1.3941    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    2.0783    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    2.4190   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652   -1.5009   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -1.5765    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.1537    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914   -2.0332    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -1.1533    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    0.9782    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    1.1892   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.2025    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    1.4258    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -0.3153    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    1.3067    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571    0.1225    3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -2.0511    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -2.9420    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -1.7968    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    1.7798   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.2098   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -1.1148   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -0.0427   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   -2.7183    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.3410   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -2.7125   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    2.3789    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    2.2805    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    0.9958    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    2.4616   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    2.6107   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    2.0070   -3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    0.4320   -3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868    0.6089    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3540    0.3828    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4022    1.8430   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240   -1.7227    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -1.3029   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811   -2.0743   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666   -0.9104   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948   -2.1397    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -0.8006    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -2.5837    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -1.9788    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0913    1.7334   -2.1167 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 34 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.618   4.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.037   2.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.488   2.510   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.085   2.347   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.068   1.083   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.433   3.725   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7    8    9                                                       
CONECT    8    7   19                                                       
CONECT    9    7   20                                                       
CONECT   10   11   23                                                       
CONECT   11   10   24                                                       
CONECT   12   16   21                                                       
CONECT   13   17   22                                                       
CONECT   14   15   25                                                       
CONECT   15   14   28                                                       
CONECT   16   12   30                                                       
CONECT   17   13   29                                                       
CONECT   18   20   31                                                       
CONECT   19    1    8   26                                                  
CONECT   20    9   18   21                                                  
CONECT   21   12   20   29                                                  
CONECT   22   13   23   28                                                  
CONECT   23   10   22   30                                                  
CONECT   24   11   27   28                                                  
CONECT   25   14   27   32                                                  
CONECT   26   19   33   34                                                  
CONECT   27    2    3   24   25                                             
CONECT   28    4   15   22   24                                             
CONECT   29    5   17   21   30                                             
CONECT   30    6   16   23   29                                             
CONECT   31   18                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   26                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0035434
HETATM    1  C1  UNL     1       6.867   1.649   0.297  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.821   0.471  -0.626  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.196  -0.627  -0.228  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.536  -0.772   1.075  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.052  -1.060   1.014  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.328   0.042   0.335  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.794   0.235  -1.078  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.798  -0.650  -1.916  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.889   0.192   0.519  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.584   0.423   1.998  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.065   0.377   2.073  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.202  -0.785   1.136  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.061  -2.027   2.016  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.565  -0.656   0.609  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.836   0.369  -0.196  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.695   0.905  -0.986  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.215  -0.279  -1.215  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.888  -0.751   0.071  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.259  -2.181  -0.186  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.228   0.901  -0.260  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.460   1.644   1.045  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.464   1.850  -1.378  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.137   1.204  -2.593  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.438   0.666  -2.118  1.00  0.00           C  
HETATM   25  O2  UNL     1      -6.416   0.787  -2.816  1.00  0.00           O  
HETATM   26  C24 UNL     1      -5.519  -0.010  -0.797  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.290   0.760   0.222  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.219  -1.367  -0.956  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.105  -0.322  -0.386  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.999  -1.209   0.812  1.00  0.00           C  
HETATM   31  C29 UNL     1      -2.577  -1.672   0.994  1.00  0.00           C  
HETATM   32  C30 UNL     1       7.443   0.510  -1.939  1.00  0.00           C  
HETATM   33  O3  UNL     1       7.379  -0.502  -2.678  1.00  0.00           O  
HETATM   34  O4  UNL     1       8.100   1.664  -2.358  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.382   1.394   1.246  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.872   2.078   0.443  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.496   2.419  -0.195  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.165  -1.501  -0.899  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.087  -1.577   1.621  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.730   0.154   1.675  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.991  -2.033   0.463  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.726  -1.153   2.059  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.754   0.978   0.858  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.160   1.189  -1.442  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.634   1.203   0.061  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.891   1.426   2.329  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.023  -0.315   2.662  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.419   1.307   1.786  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.257   0.123   3.104  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.983  -2.051   2.407  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.408  -2.942   1.548  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.670  -1.797   2.940  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.216   1.780  -0.554  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.026   1.210  -2.018  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.434  -1.115  -1.559  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.924  -0.043  -2.005  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.715  -2.718   0.642  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.786  -2.341  -1.162  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.269  -2.712  -0.360  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.290   2.379   0.961  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.537   2.280   1.185  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.512   0.996   1.916  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.590   2.462  -1.672  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.226   2.611  -1.030  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.323   2.007  -3.311  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.501   0.432  -3.041  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.887   0.609   1.238  1.00  0.00           H  
HETATM   68  H34 UNL     1      -7.354   0.383   0.271  1.00  0.00           H  
HETATM   69  H35 UNL     1      -6.402   1.843  -0.044  1.00  0.00           H  
HETATM   70  H36 UNL     1      -6.524  -1.723   0.049  1.00  0.00           H  
HETATM   71  H37 UNL     1      -7.063  -1.303  -1.666  1.00  0.00           H  
HETATM   72  H38 UNL     1      -5.481  -2.074  -1.395  1.00  0.00           H  
HETATM   73  H39 UNL     1      -3.667  -0.910  -1.248  1.00  0.00           H  
HETATM   74  H40 UNL     1      -4.595  -2.140   0.575  1.00  0.00           H  
HETATM   75  H41 UNL     1      -4.455  -0.801   1.724  1.00  0.00           H  
HETATM   76  H42 UNL     1      -2.365  -2.584   0.393  1.00  0.00           H  
HETATM   77  H43 UNL     1      -2.484  -1.979   2.055  1.00  0.00           H  
HETATM   78  H44 UNL     1       9.091   1.733  -2.117  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   32
CONECT    3    4   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    9   43
CONECT    7    8    8   44
CONECT    9   10   18   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   14   18
CONECT   13   50   51   52
CONECT   14   15   15   31
CONECT   15   16   20
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19
CONECT   19   57   58   59
CONECT   20   21   22   29
CONECT   21   60   61   62
CONECT   22   23   63   64
CONECT   23   24   65   66
CONECT   24   25   25   26
CONECT   26   27   28   29
CONECT   27   67   68   69
CONECT   28   70   71   72
CONECT   29   30   73
CONECT   30   31   74   75
CONECT   31   76   77
CONECT   32   33   33   34
CONECT   34   78
END

HMDB0035434
     RDKit          3D
Isomasticadienonalic acid
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.8674    1.6488    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212    0.4713   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965   -0.6268   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -0.7717    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -1.0597    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    0.0423    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.2349   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -0.6499   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    0.1921    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    0.4230    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.3770    2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -0.7847    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -2.0267    2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651   -0.6564    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    0.3695   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    0.9047   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -0.2794   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -0.7510    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -2.1807   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    0.9010   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    1.6440    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    1.8501   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    1.2038   -2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    0.6662   -2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4161    0.7869   -2.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -0.0097   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2899    0.7599    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2191   -1.3667   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048   -0.3223   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988   -1.2087    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -1.6722    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435    0.5101   -1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -0.5017   -2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004    1.6639   -2.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    1.3941    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    2.0783    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    2.4190   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652   -1.5009   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -1.5765    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.1537    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914   -2.0332    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -1.1533    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    0.9782    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    1.1892   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.2025    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    1.4258    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -0.3153    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    1.3067    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571    0.1225    3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -2.0511    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -2.9420    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -1.7968    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    1.7798   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.2098   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -1.1148   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -0.0427   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   -2.7183    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.3410   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -2.7125   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    2.3789    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    2.2805    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    0.9958    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    2.4616   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    2.6107   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    2.0070   -3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    0.4320   -3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868    0.6089    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3540    0.3828    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4022    1.8430   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240   -1.7227    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -1.3029   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811   -2.0743   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666   -0.9104   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948   -2.1397    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -0.8006    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -2.5837    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -1.9788    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0913    1.7334   -2.1167 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 34 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isomasticadienonalate	Generator
3,21-Dioxotirucalla-8,24E-dien-26-Oic acid	HMDB
(2E)-2-Methyl-7-oxo-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoate	Generator

Chemical Formula

C₃₀H₄₄O₄

Average Molecular Weight

468.668

Monoisotopic Molecular Weight

468.323959896

IUPAC Name

(2E)-2-methyl-7-oxo-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid

Traditional Name

(2E)-2-methyl-7-oxo-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid

CAS Registry Number

62499-11-0

SMILES

C\C(=C/CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(O)=O

InChI Identifier

InChI=1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+

InChI Key

CTZUXTNMDDRMNB-UFWORHAWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
22-oxosteroid
21-oxosteroid
Steroid acid
3-oxosteroid
Oxosteroid
Steroid
Medium-chain fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035434)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035434)

Source

Endogenous

Endogenous (HMDB: HMDB0035434)

Plant

Plant (HMDB: HMDB0035434)

Animal

Animal (HMDB: HMDB0035434)

Exogenous

Food

Food (HMDB: HMDB0035434)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035434)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035434)

Cellular process

Cell signaling (HMDB: HMDB0035434)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035434)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035434)

Nutrient

Nutrient (HMDB: HMDB0035434)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035434)

Emulsifier (HMDB: HMDB0035434)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	136 - 138 °C	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	0.0011 g/L	ALOGPS
logP	6.13	ALOGPS
logP	6.24	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.21 m³·mol⁻¹	ChemAxon
Polarizability	55.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	211.151	31661259
DarkChem	[M-H]-	203.94	31661259
DeepCCS	[M-2H]-	250.328	30932474
DeepCCS	[M+Na]+	225.815	30932474
AllCCS	[M+H]+	217.3	32859911
AllCCS	[M+H-H2O]+	215.6	32859911
AllCCS	[M+NH4]+	218.8	32859911
AllCCS	[M+Na]+	219.3	32859911
AllCCS	[M-H]-	218.1	32859911
AllCCS	[M+Na-2H]-	220.3	32859911
AllCCS	[M+HCOO]-	222.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isomasticadienonalic acid	C\C(=C/CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(O)=O	4243.8	Standard polar	33892256
Isomasticadienonalic acid	C\C(=C/CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(O)=O	3626.2	Standard non polar	33892256
Isomasticadienonalic acid	C\C(=C/CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(O)=O	3894.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isomasticadienonalic acid,1TMS,isomer #1	C/C(=C\CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3855.2	Semi standard non polar	33892256
Isomasticadienonalic acid,1TMS,isomer #2	C/C(=C\CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O	3915.5	Semi standard non polar	33892256
Isomasticadienonalic acid,1TMS,isomer #3	C/C(=C\CCC(=CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O	3956.0	Semi standard non polar	33892256
Isomasticadienonalic acid,2TMS,isomer #1	C/C(=C\CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3812.5	Semi standard non polar	33892256
Isomasticadienonalic acid,2TMS,isomer #1	C/C(=C\CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3541.6	Standard non polar	33892256
Isomasticadienonalic acid,2TMS,isomer #2	C/C(=C\CCC(=CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3838.4	Semi standard non polar	33892256
Isomasticadienonalic acid,2TMS,isomer #2	C/C(=C\CCC(=CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3675.3	Standard non polar	33892256
Isomasticadienonalic acid,2TMS,isomer #3	C/C(=C\CCC(=CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O	3866.7	Semi standard non polar	33892256
Isomasticadienonalic acid,2TMS,isomer #3	C/C(=C\CCC(=CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O	3487.8	Standard non polar	33892256
Isomasticadienonalic acid,3TMS,isomer #1	C/C(=C\CCC(=CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3762.8	Semi standard non polar	33892256
Isomasticadienonalic acid,3TMS,isomer #1	C/C(=C\CCC(=CO[Si](C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3511.8	Standard non polar	33892256
Isomasticadienonalic acid,1TBDMS,isomer #1	C/C(=C\CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4086.8	Semi standard non polar	33892256
Isomasticadienonalic acid,1TBDMS,isomer #2	C/C(=C\CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O	4133.2	Semi standard non polar	33892256
Isomasticadienonalic acid,1TBDMS,isomer #3	C/C(=C\CCC(=CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O	4203.3	Semi standard non polar	33892256
Isomasticadienonalic acid,2TBDMS,isomer #1	C/C(=C\CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4261.6	Semi standard non polar	33892256
Isomasticadienonalic acid,2TBDMS,isomer #1	C/C(=C\CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	3897.4	Standard non polar	33892256
Isomasticadienonalic acid,2TBDMS,isomer #2	C/C(=C\CCC(=CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4325.3	Semi standard non polar	33892256
Isomasticadienonalic acid,2TBDMS,isomer #2	C/C(=C\CCC(=CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4095.3	Standard non polar	33892256
Isomasticadienonalic acid,2TBDMS,isomer #3	C/C(=C\CCC(=CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O	4352.9	Semi standard non polar	33892256
Isomasticadienonalic acid,2TBDMS,isomer #3	C/C(=C\CCC(=CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O	3843.2	Standard non polar	33892256
Isomasticadienonalic acid,3TBDMS,isomer #1	C/C(=C\CCC(=CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4485.0	Semi standard non polar	33892256
Isomasticadienonalic acid,3TBDMS,isomer #1	C/C(=C\CCC(=CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4011.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isomasticadienonalic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0012900000-cff9887814b866010ee5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomasticadienonalic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0200-1110490000-8a1bb87d443158cf5d31	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomasticadienonalic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomasticadienonalic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Isomasticadienonalic acid 10V, Positive-QTOF	splash10-0gb9-0001900000-89b94387b7ba589ebe5e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonalic acid 20V, Positive-QTOF	splash10-00r2-1009500000-89ff728c2203f2459075	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonalic acid 40V, Positive-QTOF	splash10-0gb9-2029200000-f95f8b50d8e4d4d6f442	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonalic acid 10V, Negative-QTOF	splash10-014i-0000900000-a83a36a483819a7b1f62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonalic acid 20V, Negative-QTOF	splash10-01b9-0201900000-7133dd1ff395dbd2ae12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonalic acid 40V, Negative-QTOF	splash10-0a4l-9304400000-2bda256c754d20981a69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonalic acid 10V, Positive-QTOF	splash10-0v4i-0305900000-32a0671fd9c3358656d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonalic acid 20V, Positive-QTOF	splash10-08fs-1419200000-8c049b1db55ed495fe55	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonalic acid 40V, Positive-QTOF	splash10-0cdi-8639000000-c62ad0ba0ee03b8a6fc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonalic acid 10V, Negative-QTOF	splash10-014j-0007900000-cd404d89c0020cffb409	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonalic acid 20V, Negative-QTOF	splash10-00r5-0009500000-1b1b40f19347803c44e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonalic acid 40V, Negative-QTOF	splash10-014i-6109200000-7972be859b01fa4ae3bc	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB014114

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751752

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isomasticadienonalic acid (HMDB0035434)

MOL for HMDB0035434 (Isomasticadienonalic acid)

3D MOL for HMDB0035434 (Isomasticadienonalic acid)

3D SDF for HMDB0035434 (Isomasticadienonalic acid)

3D-SDF for HMDB0035434 (Isomasticadienonalic acid)

PDB for HMDB0035434 (Isomasticadienonalic acid)

3D PDB for HMDB0035434 (Isomasticadienonalic acid)

SMILES for HMDB0035434 (Isomasticadienonalic acid)

INCHI for HMDB0035434 (Isomasticadienonalic acid)

Structure for HMDB0035434 (Isomasticadienonalic acid)

3D Structure for HMDB0035434 (Isomasticadienonalic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra