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Showing metabocard for Strobilurin (HMDB0258515)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:08:00 UTC
Update Date2021-09-26 23:15:28 UTC
HMDB IDHMDB0258515
Secondary Accession NumbersNone
Metabolite Identification
Common NameStrobilurin
DescriptionStrobilurin belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on Strobilurin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Strobilurin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Strobilurin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258515 (Strobilurin)


  Mrv1652309112122082D          

 32 34  0  0  0  0            999 V2000
    6.4033    0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161   -0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    1.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    1.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -1.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533   -2.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -2.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 18 15  1  4  0  0  0
 18 19  2  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258515 (Strobilurin)

HMDB0258515
     RDKit          3D
Strobilurin
 62 64  0  0  0  0  0  0  0  0999 V2000
   -9.7874    2.0310   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7157    1.5499   -0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5985    0.3362    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390   -0.3348    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4806   -1.6466    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5201   -2.3682    1.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7405   -2.1347    1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707    0.2545    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833    1.6133   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118   -0.3292    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    0.2461   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -0.4545   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    0.0768   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.2943   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    1.6938   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.8992   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -0.3201   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -0.7110   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -1.1278   -0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -0.5772   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    0.5072   -1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    1.3048   -1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -0.0602    0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.2807    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9403    1.0089    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541    0.9939    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847   -0.2931    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132    2.2596    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -1.0576   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -1.6876   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -2.2304   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -2.7945    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7208    1.9786   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5895    3.1113   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9024    1.5250   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4911   -0.1674    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9559   -3.1093    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9438    1.5031   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905    1.9345   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6734    2.3673    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431   -1.3321    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    1.2007   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -1.4374    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    1.9414   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    2.6518   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -1.6816    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    1.1793   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    0.1278   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199   -0.9023    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211    1.9640    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.9482    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9240   -0.8260    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0608   -0.1260    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0470    2.0675    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708    2.7757    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680    2.9295    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -1.5769   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850   -3.1798   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -2.4746   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175   -3.4337   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -3.3871    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -2.3363    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 18 13  1  0
 30 20  1  0
 22 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
M  END
Download

3D SDF for HMDB0258515 (Strobilurin)


  Mrv1652309112122082D          

 32 34  0  0  0  0            999 V2000
    6.4033    0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161   -0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    1.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    1.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -1.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533   -2.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -2.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 18 15  1  4  0  0  0
 18 19  2  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258515

> <DATABASE_NAME>
hmdb

> <SMILES>
COC=C(C(O)=O)C(C)=CC=CC1=CC2=C(OCC3(OC(OC3(C)C)C=C(C)C)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O7/c1-16(2)12-22-31-24(4,5)25(32-22)15-29-20-11-10-18(13-21(20)30-25)9-7-8-17(3)19(14-28-6)23(26)27/h7-14,22H,15H2,1-6H3,(H,26,27)

> <INCHI_KEY>
VNWDELVQQMLKLU-UHFFFAOYSA-N

> <FORMULA>
C25H30O7

> <MOLECULAR_WEIGHT>
442.508

> <EXACT_MASS>
442.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.86895817557941

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoic acid

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
5.157326749999999

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9579211859707377

> <JCHEM_PKA_STRONGEST_BASIC>
-4.000619948658836

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
122.22500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258515 (Strobilurin)

HMDB0258515
     RDKit          3D
Strobilurin
 62 64  0  0  0  0  0  0  0  0999 V2000
   -9.7874    2.0310   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7157    1.5499   -0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5985    0.3362    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390   -0.3348    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4806   -1.6466    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5201   -2.3682    1.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7405   -2.1347    1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707    0.2545    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833    1.6133   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118   -0.3292    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    0.2461   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -0.4545   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    0.0768   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.2943   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    1.6938   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.8992   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -0.3201   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -0.7110   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -1.1278   -0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -0.5772   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    0.5072   -1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    1.3048   -1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -0.0602    0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.2807    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9403    1.0089    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541    0.9939    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847   -0.2931    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132    2.2596    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -1.0576   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -1.6876   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -2.2304   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -2.7945    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7208    1.9786   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5895    3.1113   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9024    1.5250   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4911   -0.1674    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9559   -3.1093    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9438    1.5031   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905    1.9345   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6734    2.3673    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431   -1.3321    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    1.2007   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -1.4374    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    1.9414   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    2.6518   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -1.6816    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    1.1793   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    0.1278   -2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199   -0.9023    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211    1.9640    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.9482    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9240   -0.8260    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0608   -0.1260    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0470    2.0675    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708    2.7757    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680    2.9295    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -1.5769   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850   -3.1798   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -2.4746   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175   -3.4337   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -3.3871    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -2.3363    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 18 13  1  0
 30 20  1  0
 22 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
M  END
Download

PDB for HMDB0258515 (Strobilurin)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      11.953   1.421   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.520   0.856   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.315   1.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.882   1.250   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.497  -0.241   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.960  -0.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.395   1.098   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.583   2.078   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.983   2.582   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.492   2.967   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.413   1.869   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.825   0.385   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.316  -0.001   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.745  -0.714   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.254  -0.329   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.157   1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.922   2.254   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.825  -1.427   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.316  -1.042   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.395  -2.140   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.886  -1.755   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.298  -0.271   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.965  -2.853   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.456  -2.468   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.536  -3.567   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.124  -5.051   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.554  -4.337   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.633  -5.436   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.063  -4.723   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.876  -1.873   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.601  -1.060   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.293  -0.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   30   31                                             
CONECT    7    6    8    9   13                                             
CONECT    8    7    4                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END
Download

3D PDB for HMDB0258515 (Strobilurin)

COMPND    HMDB0258515
HETATM    1  C1  UNL     1      -9.787   2.031  -0.795  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.716   1.550  -0.017  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.599   0.336   0.522  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.439  -0.335   0.656  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.481  -1.647   1.264  1.00  0.00           C  
HETATM    6  O2  UNL     1      -6.520  -2.368   1.450  1.00  0.00           O  
HETATM    7  O3  UNL     1      -8.741  -2.135   1.678  1.00  0.00           O  
HETATM    8  C5  UNL     1      -6.171   0.254   0.190  1.00  0.00           C  
HETATM    9  C6  UNL     1      -6.283   1.613  -0.430  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.012  -0.329   0.286  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.759   0.246  -0.170  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.653  -0.455  -0.013  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.363   0.077  -0.454  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.184   1.294  -1.045  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.077   1.694  -1.420  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.206   0.899  -1.223  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.028  -0.320  -0.631  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.217  -0.711  -0.262  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.160  -1.128  -0.428  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.438  -0.577  -0.426  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.611   0.507  -1.463  1.00  0.00           C  
HETATM   22  O5  UNL     1       2.461   1.305  -1.600  1.00  0.00           O  
HETATM   23  O6  UNL     1       3.837  -0.060   0.796  1.00  0.00           O  
HETATM   24  C18 UNL     1       5.198  -0.281   0.921  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.940   1.009   0.966  1.00  0.00           C  
HETATM   26  C20 UNL     1       7.254   0.994   1.007  1.00  0.00           C  
HETATM   27  C21 UNL     1       7.985  -0.293   1.006  1.00  0.00           C  
HETATM   28  C22 UNL     1       8.013   2.260   1.052  1.00  0.00           C  
HETATM   29  O7  UNL     1       5.597  -1.058  -0.164  1.00  0.00           O  
HETATM   30  C23 UNL     1       4.451  -1.688  -0.594  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.518  -2.230  -1.978  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.127  -2.794   0.368  1.00  0.00           C  
HETATM   33  H1  UNL     1     -10.721   1.979  -0.173  1.00  0.00           H  
HETATM   34  H2  UNL     1      -9.590   3.111  -1.010  1.00  0.00           H  
HETATM   35  H3  UNL     1      -9.902   1.525  -1.758  1.00  0.00           H  
HETATM   36  H4  UNL     1      -9.491  -0.167   0.888  1.00  0.00           H  
HETATM   37  H5  UNL     1      -8.956  -3.109   1.460  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.944   1.503  -1.338  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.291   1.935  -0.782  1.00  0.00           H  
HETATM   40  H8  UNL     1      -6.673   2.367   0.291  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.943  -1.332   0.741  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.667   1.201  -0.624  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.708  -1.437   0.451  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.995   1.941  -1.222  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.272   2.652  -1.893  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.354  -1.682   0.208  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.464   1.179  -1.155  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.882   0.128  -2.456  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.420  -0.902   1.833  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.421   1.964   0.967  1.00  0.00           H  
HETATM   51  H19 UNL     1       7.476  -0.948   1.762  1.00  0.00           H  
HETATM   52  H20 UNL     1       7.924  -0.826   0.035  1.00  0.00           H  
HETATM   53  H21 UNL     1       9.061  -0.126   1.287  1.00  0.00           H  
HETATM   54  H22 UNL     1       9.047   2.067   1.396  1.00  0.00           H  
HETATM   55  H23 UNL     1       8.071   2.776   0.070  1.00  0.00           H  
HETATM   56  H24 UNL     1       7.468   2.929   1.775  1.00  0.00           H  
HETATM   57  H25 UNL     1       5.003  -1.577  -2.714  1.00  0.00           H  
HETATM   58  H26 UNL     1       5.085  -3.180  -1.953  1.00  0.00           H  
HETATM   59  H27 UNL     1       3.464  -2.475  -2.292  1.00  0.00           H  
HETATM   60  H28 UNL     1       3.317  -3.434  -0.016  1.00  0.00           H  
HETATM   61  H29 UNL     1       5.055  -3.387   0.587  1.00  0.00           H  
HETATM   62  H30 UNL     1       3.825  -2.336   1.337  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5    8
CONECT    5    6    6    7
CONECT    7   37
CONECT    8    9   10   10
CONECT    9   38   39   40
CONECT   10   11   41
CONECT   11   12   12   42
CONECT   12   13   43
CONECT   13   14   14   18
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   22
CONECT   17   18   18   19
CONECT   18   46
CONECT   19   20
CONECT   20   21   23   30
CONECT   21   22   47   48
CONECT   23   24
CONECT   24   25   29   49
CONECT   25   26   26   50
CONECT   26   27   28
CONECT   27   51   52   53
CONECT   28   54   55   56
CONECT   29   30
CONECT   30   31   32
CONECT   31   57   58   59
CONECT   32   60   61   62
END
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SMILES for HMDB0258515 (Strobilurin)

COC=C(C(O)=O)C(C)=CC=CC1=CC2=C(OCC3(OC(OC3(C)C)C=C(C)C)O2)C=C1
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INCHI for HMDB0258515 (Strobilurin)

InChI=1S/C25H30O7/c1-16(2)12-22-31-24(4,5)25(32-22)15-29-20-11-10-18(13-21(20)30-25)9-7-8-17(3)19(14-28-6)23(26)27/h7-14,22H,15H2,1-6H3,(H,26,27)
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Synonyms
ValueSource
6-[3',3'-Dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoateHMDB
Chemical FormulaC25H30O7
Average Molecular Weight442.508
Monoisotopic Molecular Weight442.199153306
IUPAC Name6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoic acid
Traditional Name6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoic acid
CAS Registry NumberNot Available
SMILES
COC=C(C(O)=O)C(C)=CC=CC1=CC2=C(OCC3(OC(OC3(C)C)C=C(C)C)O2)C=C1
InChI Identifier
InChI=1S/C25H30O7/c1-16(2)12-22-31-24(4,5)25(32-22)15-29-20-11-10-18(13-21(20)30-25)9-7-8-17(3)19(14-28-6)23(26)27/h7-14,22H,15H2,1-6H3,(H,26,27)
InChI KeyVNWDELVQQMLKLU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Styrene
  • Ketal
  • Methyl-branched fatty acid
  • Heterocyclic fatty acid
  • Branched fatty acid
  • Alkyl aryl ether
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Para-dioxin
  • Vinylogous ester
  • Meta-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.2ALOGPS
logP5.16ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.96ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.45 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity122.22 m³·mol⁻¹ChemAxon
Polarizability48.87 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+203.36330932474
DeepCCS[M-H]-200.96730932474
DeepCCS[M-2H]-233.8530932474
DeepCCS[M+Na]+209.27530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.8.13 minutes32390414
Predicted by Siyang on May 30, 202221.1719 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.59 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3694.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid504.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid253.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid240.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid122.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid811.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid973.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)90.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1846.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid754.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1579.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid620.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid547.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate303.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA549.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
StrobilurinCOC=C(C(O)=O)C(C)=CC=CC1=CC2=C(OCC3(OC(OC3(C)C)C=C(C)C)O2)C=C14975.0Standard polar33892256
StrobilurinCOC=C(C(O)=O)C(C)=CC=CC1=CC2=C(OCC3(OC(OC3(C)C)C=C(C)C)O2)C=C13095.5Standard non polar33892256
StrobilurinCOC=C(C(O)=O)C(C)=CC=CC1=CC2=C(OCC3(OC(OC3(C)C)C=C(C)C)O2)C=C13429.3Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkStrobilurin
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]