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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:32 UTC

Update Date

2022-03-07 02:52:59 UTC

HMDB ID

HMDB0031471

Secondary Accession Numbers

HMDB31471

Metabolite Identification

Common Name

Diplodiatoxin

Description

Diplodiatoxin belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Based on a literature review very few articles have been published on Diplodiatoxin.

Structure

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

HMDB0031471
     RDKit          3D
Diplodiatoxin
 50 51  0  0  0  0  0  0  0  0999 V2000
   -0.3285    4.0109    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    2.6033    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.0940    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    0.6918    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    0.3183   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -1.1192   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -1.2669    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -1.9323    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -1.5964   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -1.8255   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.2683    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    0.3564    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664    0.7439   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -0.5133    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -0.1956    1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -1.6723   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -2.2002    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -3.2915    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522    1.6444    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    2.2313    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    1.8225    0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    3.3616    1.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    4.0518   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    4.4393   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    4.5825    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    2.7427   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.7449    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    0.6707   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.9238   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -1.5930   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794   -2.3255    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.9814    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -0.5921   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -2.9958    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -1.6512    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -2.4029    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -2.5969   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -2.3719   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -0.9938   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -0.4976    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    1.6088   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -0.0443   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    1.0987   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -1.4067   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -2.5382   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500   -1.3409    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -2.4019    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -3.0202   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    1.4349    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416    3.4594    2.3674 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19  2  1  0
 11  4  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 22 50  1  0
M  END


  Mrv0541 05061305572D          

 22 23  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    3.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    3.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  6  1  0  0  0  0
 20 14  2  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031471

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(C)C2C(C1)C=C(C)C(C(O)=O)C2(C)C(=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-10-7-11(2)15-13(8-10)9-12(3)16(17(21)22)18(15,4)14(20)5-6-19/h9-11,13,15-16,19H,5-8H2,1-4H3,(H,21,22)

> <INCHI_KEY>
SFTQDPVLDKOILY-UHFFFAOYSA-N

> <FORMULA>
C18H28O4

> <MOLECULAR_WEIGHT>
308.4125

> <EXACT_MASS>
308.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.406996269363304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.873232959333332

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.74414127943545

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595082629661371

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4411054596780364

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
85.53229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031471
     RDKit          3D
Diplodiatoxin
 50 51  0  0  0  0  0  0  0  0999 V2000
   -0.3285    4.0109    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    2.6033    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.0940    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    0.6918    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    0.3183   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -1.1192   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -1.2669    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -1.9323    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -1.5964   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -1.8255   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.2683    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    0.3564    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664    0.7439   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -0.5133    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -0.1956    1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -1.6723   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -2.2002    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -3.2915    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522    1.6444    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    2.2313    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    1.8225    0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    3.3616    1.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    4.0518   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    4.4393   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    4.5825    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    2.7427   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.7449    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    0.6707   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.9238   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -1.5930   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794   -2.3255    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.9814    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -0.5921   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -2.9958    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -1.6512    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -2.4029    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -2.5969   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -2.3719   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -0.9938   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -0.4976    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    1.6088   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -0.0443   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    1.0987   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -1.4067   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -2.5382   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500   -1.3409    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -2.4019    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -3.0202   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    1.4349    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416    3.4594    2.3674 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19  2  1  0
 11  4  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 22 50  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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.677   5.800   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.174   5.532   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.164   6.712   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.657   5.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.680   6.445   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.131   7.247   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.240   5.866   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   18                                                            
CONECT    5    6   14                                                       
CONECT    6    5   19                                                       
CONECT    7   10   11                                                       
CONECT    8   10   13                                                       
CONECT    9   12   13                                                       
CONECT   10    1    7    8                                                  
CONECT   11    2    7   15                                                  
CONECT   12    3    9   16                                                  
CONECT   13    8    9   15                                                  
CONECT   14    5   18   20                                                  
CONECT   15   11   13   18                                                  
CONECT   16   12   17   18                                                  
CONECT   17   16   21   22                                                  
CONECT   18    4   14   15   16                                             
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   17                                                            
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0031471
HETATM    1  C1  UNL     1      -0.328   4.011   0.143  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.051   2.603   0.428  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.249   2.094   0.183  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.627   0.692   0.467  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.696   0.318  -0.531  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.115  -1.119  -0.435  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.509  -1.267   0.197  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.194  -1.932   0.428  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.754  -1.596  -0.048  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.700  -1.826  -1.491  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.454  -0.268   0.516  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.872   0.356   0.246  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.066   0.744  -1.200  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.978  -0.513   0.655  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.497  -0.196   1.761  1.00  0.00           O  
HETATM   16  C15 UNL     1      -2.557  -1.672  -0.015  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.752  -2.200   0.812  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.333  -3.291   0.222  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.952   1.644   1.035  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.283   2.231   1.064  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.265   1.822   0.438  1.00  0.00           O  
HETATM   22  O4  UNL     1      -2.485   3.362   1.868  1.00  0.00           O  
HETATM   23  H1  UNL     1      -1.291   4.052  -0.437  1.00  0.00           H  
HETATM   24  H2  UNL     1       0.456   4.439  -0.539  1.00  0.00           H  
HETATM   25  H3  UNL     1      -0.409   4.583   1.093  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.998   2.743  -0.251  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.174   0.745   1.460  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.470   0.671  -1.557  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.609   0.924  -0.244  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.215  -1.593  -1.429  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.779  -2.326   0.053  1.00  0.00           H  
HETATM   32  H10 UNL     1       4.379  -0.981   1.267  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.176  -0.592  -0.361  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.403  -2.996   0.246  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.289  -1.651   1.489  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.161  -2.403   0.482  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.488  -2.597  -1.764  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.245  -2.372  -1.784  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.896  -0.994  -2.166  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.363  -0.498   1.640  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.747   1.609  -1.225  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.526  -0.044  -1.823  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.133   1.099  -1.678  1.00  0.00           H  
HETATM   44  H22 UNL     1      -3.043  -1.407  -1.001  1.00  0.00           H  
HETATM   45  H23 UNL     1      -1.956  -2.538  -0.210  1.00  0.00           H  
HETATM   46  H24 UNL     1      -4.450  -1.341   0.884  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.390  -2.402   1.847  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.752  -3.020  -0.620  1.00  0.00           H  
HETATM   49  H27 UNL     1      -0.554   1.435   2.068  1.00  0.00           H  
HETATM   50  H28 UNL     1      -3.342   3.459   2.367  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3   19
CONECT    3    4   26
CONECT    4    5   11   27
CONECT    5    6   28   29
CONECT    6    7    8   30
CONECT    7   31   32   33
CONECT    8    9   34   35
CONECT    9   10   11   36
CONECT   10   37   38   39
CONECT   11   12   40
CONECT   12   13   14   19
CONECT   13   41   42   43
CONECT   14   15   15   16
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   48
CONECT   19   20   49
CONECT   20   21   21   22
CONECT   22   50
END

HMDB0031471
     RDKit          3D
Diplodiatoxin
 50 51  0  0  0  0  0  0  0  0999 V2000
   -0.3285    4.0109    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    2.6033    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.0940    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274    0.6918    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    0.3183   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -1.1192   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -1.2669    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -1.9323    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -1.5964   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -1.8255   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.2683    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    0.3564    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664    0.7439   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -0.5133    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -0.1956    1.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -1.6723   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -2.2002    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -3.2915    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522    1.6444    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826    2.2313    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    1.8225    0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    3.3616    1.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    4.0518   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    4.4393   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089    4.5825    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    2.7427   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.7449    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    0.6707   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.9238   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -1.5930   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794   -2.3255    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.9814    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -0.5921   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -2.9958    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -1.6512    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -2.4029    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880   -2.5969   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -2.3719   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -0.9938   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -0.4976    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    1.6088   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -0.0443   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    1.0987   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -1.4067   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -2.5382   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500   -1.3409    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -2.4019    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -3.0202   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    1.4349    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416    3.4594    2.3674 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19  2  1  0
 11  4  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,4a,5,6,7,8,8a-Octahydro-1-(3-hydroxy-1-oxopropyl)-1,3,6,8-tetramethyl-2-naphthalenecarboxylic acid, 9ci	HMDB
1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate	HMDB
Diplodiatoxin	MeSH

Chemical Formula

C₁₈H₂₈O₄

Average Molecular Weight

308.4125

Monoisotopic Molecular Weight

308.198759384

IUPAC Name

1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid

Traditional Name

1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid

CAS Registry Number

41060-01-9

SMILES

CC1CC(C)C2C(C1)C=C(C)C(C(O)=O)C2(C)C(=O)CCO

InChI Identifier

InChI=1S/C18H28O4/c1-10-7-11(2)15-13(8-10)9-12(3)16(17(21)22)18(15,4)14(20)5-6-19/h9-11,13,15-16,19H,5-8H2,1-4H3,(H,21,22)

InChI Key

SFTQDPVLDKOILY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Gamma-keto acids and derivatives

Direct Parent

Gamma-keto acids and derivatives

Alternative Parents

Substituents

Gamma-keto acid
Beta-hydroxy ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031471)
Cell membrane (HMDB: HMDB0031471)

Source

Endogenous

Endogenous (HMDB: HMDB0031471)

Exogenous

Food

Food (HMDB: HMDB0031471)

Exogenous (HMDB: HMDB0031471)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187 °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	0.13 g/L	ALOGPS
logP	2.82	ALOGPS
logP	2.87	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	85.53 m³·mol⁻¹	ChemAxon
Polarizability	34.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	171.79	31661259
DarkChem	[M-H]-	168.877	31661259
DeepCCS	[M+H]+	176.854	30932474
DeepCCS	[M-H]-	174.496	30932474
DeepCCS	[M-2H]-	208.028	30932474
DeepCCS	[M+Na]+	183.255	30932474
AllCCS	[M+H]+	173.3	32859911
AllCCS	[M+H-H2O]+	170.2	32859911
AllCCS	[M+NH4]+	176.2	32859911
AllCCS	[M+Na]+	177.0	32859911
AllCCS	[M-H]-	179.6	32859911
AllCCS	[M+Na-2H]-	180.1	32859911
AllCCS	[M+HCOO]-	180.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	5.81 minutes	32390414
Predicted by Siyang on May 30, 2022	13.0396 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2301.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	256.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	173.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	133.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	543.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	535.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	70.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1042.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	471.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1339.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	339.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	411.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	219.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	188.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	36.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diplodiatoxin	CC1CC(C)C2C(C1)C=C(C)C(C(O)=O)C2(C)C(=O)CCO	3321.6	Standard polar	33892256
Diplodiatoxin	CC1CC(C)C2C(C1)C=C(C)C(C(O)=O)C2(C)C(=O)CCO	2251.6	Standard non polar	33892256
Diplodiatoxin	CC1CC(C)C2C(C1)C=C(C)C(C(O)=O)C2(C)C(=O)CCO	2267.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diplodiatoxin,1TMS,isomer #1	CC1=CC2CC(C)CC(C)C2C(C)(C(=O)CCO)C1C(=O)O[Si](C)(C)C	2396.0	Semi standard non polar	33892256
Diplodiatoxin,1TMS,isomer #2	CC1=CC2CC(C)CC(C)C2C(C)(C(=O)CCO[Si](C)(C)C)C1C(=O)O	2453.1	Semi standard non polar	33892256
Diplodiatoxin,1TMS,isomer #3	CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO)O[Si](C)(C)C)C1C(=O)O	2433.9	Semi standard non polar	33892256
Diplodiatoxin,2TMS,isomer #1	CC1=CC2CC(C)CC(C)C2C(C)(C(=O)CCO[Si](C)(C)C)C1C(=O)O[Si](C)(C)C	2394.4	Semi standard non polar	33892256
Diplodiatoxin,2TMS,isomer #2	CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO)O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C	2417.6	Semi standard non polar	33892256
Diplodiatoxin,2TMS,isomer #3	CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO[Si](C)(C)C)O[Si](C)(C)C)C1C(=O)O	2448.1	Semi standard non polar	33892256
Diplodiatoxin,3TMS,isomer #1	CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO[Si](C)(C)C)O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C	2466.1	Semi standard non polar	33892256
Diplodiatoxin,3TMS,isomer #1	CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO[Si](C)(C)C)O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C	2452.2	Standard non polar	33892256
Diplodiatoxin,1TBDMS,isomer #1	CC1=CC2CC(C)CC(C)C2C(C)(C(=O)CCO)C1C(=O)O[Si](C)(C)C(C)(C)C	2655.3	Semi standard non polar	33892256
Diplodiatoxin,1TBDMS,isomer #2	CC1=CC2CC(C)CC(C)C2C(C)(C(=O)CCO[Si](C)(C)C(C)(C)C)C1C(=O)O	2709.1	Semi standard non polar	33892256
Diplodiatoxin,1TBDMS,isomer #3	CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO)O[Si](C)(C)C(C)(C)C)C1C(=O)O	2679.3	Semi standard non polar	33892256
Diplodiatoxin,2TBDMS,isomer #1	CC1=CC2CC(C)CC(C)C2C(C)(C(=O)CCO[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	2884.5	Semi standard non polar	33892256
Diplodiatoxin,2TBDMS,isomer #2	CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO)O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	2871.7	Semi standard non polar	33892256
Diplodiatoxin,2TBDMS,isomer #3	CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1C(=O)O	2920.8	Semi standard non polar	33892256
Diplodiatoxin,3TBDMS,isomer #1	CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	3122.8	Semi standard non polar	33892256
Diplodiatoxin,3TBDMS,isomer #1	CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	3078.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diplodiatoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-7490000000-47e1af9ccd48809fc717	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diplodiatoxin GC-MS (2 TMS) - 70eV, Positive	splash10-000i-4627900000-ae378e374fc1a8df727a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diplodiatoxin 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 - Diplodiatoxin 10V, Positive-QTOF	splash10-052f-0092000000-a242e107af3cb81ea969	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diplodiatoxin 20V, Positive-QTOF	splash10-02fw-0090000000-c3cb5bd74dcc22e0443c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diplodiatoxin 40V, Positive-QTOF	splash10-05n1-4890000000-79afafb57c5a4ffe962b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diplodiatoxin 10V, Negative-QTOF	splash10-0a4i-0097000000-26824f8c6e3079565de1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diplodiatoxin 20V, Negative-QTOF	splash10-06us-1091000000-45475d1acea3038b50e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diplodiatoxin 40V, Negative-QTOF	splash10-001m-4090000000-00195eb7627c09c25f98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diplodiatoxin 10V, Negative-QTOF	splash10-0a4i-0069000000-5dae78425edfd33d873f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diplodiatoxin 20V, Negative-QTOF	splash10-014i-0191000000-7d08fb6377b01f1b7661	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diplodiatoxin 40V, Negative-QTOF	splash10-014l-3290000000-1ab64a7d5bb79879e119	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diplodiatoxin 10V, Positive-QTOF	splash10-0006-0191000000-24e26cad99222e1eff01	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diplodiatoxin 20V, Positive-QTOF	splash10-0a4i-1951000000-c1682a23815b1c0ffc80	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diplodiatoxin 40V, Positive-QTOF	splash10-0aor-5940000000-5e03d79b67793597e5bf	2021-09-25	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

FDB008044

KNApSAcK ID

C00057382

Chemspider ID

35013371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12309246

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 Diplodiatoxin (HMDB0031471)

MOL for HMDB0031471 (Diplodiatoxin)

3D MOL for HMDB0031471 (Diplodiatoxin)

3D SDF for HMDB0031471 (Diplodiatoxin)

3D-SDF for HMDB0031471 (Diplodiatoxin)

PDB for HMDB0031471 (Diplodiatoxin)

3D PDB for HMDB0031471 (Diplodiatoxin)

SMILES for HMDB0031471 (Diplodiatoxin)

INCHI for HMDB0031471 (Diplodiatoxin)

Structure for HMDB0031471 (Diplodiatoxin)

3D Structure for HMDB0031471 (Diplodiatoxin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra