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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:24 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030523

Secondary Accession Numbers

HMDB30523

Metabolite Identification

Common Name

Citreoviridin C

Description

Citreoviridin C belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review a significant number of articles have been published on Citreoviridin C.

Structure

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


  Mrv0541 05061305182D          

 29 30  0  0  0  0            999 V2000
    5.6266   -5.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862  -10.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -4.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073   -9.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665   -6.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201   -6.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7990   -7.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876   -6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -6.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413   -6.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4812   -7.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -5.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591   -5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000   -9.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275   -7.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674   -8.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463   -8.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789   -9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -3.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837   -2.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3211   -9.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0601   -8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442   -4.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23  5  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27  6  1  0  0  0  0
 27 19  1  0  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
M  END

HMDB0030523
     RDKit          3D
Citreoviridin C
 59 60  0  0  0  0  0  0  0  0999 V2000
    5.7220    1.3595    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    0.7398    0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038   -0.4669    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612   -1.1224    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -2.3036   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -3.0957   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -2.6600   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -1.2358   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.7984   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    0.5966   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.1589   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    0.4947   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -0.9098   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    1.2872   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    0.8407   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.4162   -1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    2.1133   -0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8316    1.8321    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112    2.9582    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217    0.5414    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    0.6462    2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7031   -0.3296    0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592    0.0912    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -1.2848    0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -2.7919   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -2.2189   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915   -2.7266   -1.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -1.0131   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9984   -0.3797   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193    2.4056    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    0.8690    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    1.3610    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -0.6706    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813   -4.2143   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -3.3820   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -0.5253   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -1.5615   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.2721   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    2.2798   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -1.5996    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -1.0637   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -1.2732   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    2.3701   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481    1.0811   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047   -0.5811   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    0.4676   -2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334    1.8670   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3892    2.8882    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228    2.8999    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    3.9314    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139   -0.3897    2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    1.0590    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1368    1.2001    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4638   -0.5127    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    0.3602    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -1.7619    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340   -0.8134    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3763   -0.3965   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8895    0.6949   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28  3  2  0
 23 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END


  Mrv0541 05061305182D          

 29 30  0  0  0  0            999 V2000
    5.6266   -5.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862  -10.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -4.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073   -9.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665   -6.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201   -6.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7990   -7.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876   -6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -6.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413   -6.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4812   -7.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -5.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591   -5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000   -9.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275   -7.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674   -8.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463   -8.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789   -9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -3.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837   -2.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3211   -9.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0601   -8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442   -4.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23  5  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27  6  1  0  0  0  0
 27 19  1  0  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030523

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)C(=O)OC(\C=C/C=C/C=C\C(\C)=C\C2(C)OC(C)C(C)(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-13-19(27-6)16(2)20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9-,12-10-,15-14+

> <INCHI_KEY>
QPSHETAOAVLQIF-MAUVYNLPSA-N

> <FORMULA>
C23H30O6

> <MOLECULAR_WEIGHT>
402.4807

> <EXACT_MASS>
402.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.32774915252476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-3-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
2.6112006343333327

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.027781536676851

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.600983692839542

> <JCHEM_PKA_STRONGEST_BASIC>
-3.662280515270547

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
118.0879

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-3-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030523
     RDKit          3D
Citreoviridin C
 59 60  0  0  0  0  0  0  0  0999 V2000
    5.7220    1.3595    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    0.7398    0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038   -0.4669    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612   -1.1224    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -2.3036   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -3.0957   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -2.6600   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -1.2358   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.7984   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    0.5966   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.1589   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    0.4947   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -0.9098   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    1.2872   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    0.8407   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.4162   -1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    2.1133   -0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8316    1.8321    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112    2.9582    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217    0.5414    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    0.6462    2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7031   -0.3296    0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592    0.0912    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -1.2848    0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -2.7919   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -2.2189   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915   -2.7266   -1.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -1.0131   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9984   -0.3797   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193    2.4056    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    0.8690    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    1.3610    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -0.6706    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813   -4.2143   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -3.3820   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -0.5253   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -1.5615   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.2721   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    2.2798   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -1.5996    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -1.0637   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -1.2732   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    2.3701   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481    1.0811   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047   -0.5811   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    0.4676   -2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334    1.8670   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3892    2.8882    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228    2.8999    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    3.9314    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139   -0.3897    2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    1.0590    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1368    1.2001    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4638   -0.5127    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    0.3602    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -1.7619    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340   -0.8134    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3763   -0.3965   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8895    0.6949   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28  3  2  0
 23 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  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      10.503 -10.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.774 -18.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.170  -7.023   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.183  -9.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.429  -5.449   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.427 -18.569   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.071 -12.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.478 -13.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.825 -13.279   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.724 -12.095   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.418 -12.653   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.130 -12.722   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.698 -14.880   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.850 -10.495   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.257 -11.121   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.613 -17.316   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.705  -7.499   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.291 -14.253   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.859 -16.411   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.206 -16.690   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.213  -7.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.689  -8.963   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.459  -6.593   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.961 -17.595   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.749  -7.023   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.490  -5.449   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.266 -17.037   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      15.046 -15.158   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.229  -8.963   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   27                                                            
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   15                                                       
CONECT   12   10   18                                                       
CONECT   13   18   19                                                       
CONECT   14   15   22                                                       
CONECT   15    1   11   14                                                  
CONECT   16    2   19   20                                                  
CONECT   17    3   23   29                                                  
CONECT   18   12   13   28                                                  
CONECT   19   13   16   27                                                  
CONECT   20   16   24   28                                                  
CONECT   21   22   23   25                                                  
CONECT   22    4   14   21   29                                             
CONECT   23    5   17   21   26                                             
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   23                                                            
CONECT   27    6   19                                                       
CONECT   28   18   20                                                       
CONECT   29   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0030523
HETATM    1  C1  UNL     1       5.722   1.359   1.445  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.770   0.740   0.726  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.604  -0.467   0.074  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.361  -1.122   0.110  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.170  -2.304  -0.523  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.967  -3.096  -0.602  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.748  -2.660  -0.631  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.478  -1.236  -0.609  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.199  -0.798  -0.590  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.020   0.597  -0.569  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.133   1.159  -0.565  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.418   0.495  -0.592  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.742  -0.910  -0.799  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.509   1.287  -0.514  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.895   0.841  -0.517  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.499   0.416  -1.803  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.569   2.113  -0.257  1.00  0.00           O  
HETATM   18  C16 UNL     1      -5.832   1.832   0.121  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.311   2.958   1.046  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.822   0.541   0.847  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.172   0.646   2.310  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.703  -0.330   0.223  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.359   0.091   0.672  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.481  -1.285   0.534  1.00  0.00           O  
HETATM   25  O5  UNL     1       6.247  -2.792  -1.172  1.00  0.00           O  
HETATM   26  C21 UNL     1       7.406  -2.219  -1.226  1.00  0.00           C  
HETATM   27  O6  UNL     1       8.391  -2.727  -1.855  1.00  0.00           O  
HETATM   28  C22 UNL     1       7.666  -1.013  -0.606  1.00  0.00           C  
HETATM   29  C23 UNL     1       8.998  -0.380  -0.686  1.00  0.00           C  
HETATM   30  H1  UNL     1       6.019   2.406   1.634  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.549   0.869   2.413  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.831   1.361   0.797  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.578  -0.671   0.741  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.081  -4.214  -0.642  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.889  -3.382  -0.674  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.264  -0.525  -0.685  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.503  -1.561  -0.558  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.929   1.272  -0.554  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.089   2.280  -0.539  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.593  -1.600   0.031  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.754  -1.064  -1.276  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.106  -1.273  -1.670  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.249   2.370  -0.445  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.348   1.081  -2.161  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.005  -0.581  -1.726  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.800   0.468  -2.690  1.00  0.00           H  
HETATM   47  H18 UNL     1      -6.533   1.867  -0.739  1.00  0.00           H  
HETATM   48  H19 UNL     1      -7.389   2.888   1.189  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.823   2.900   2.035  1.00  0.00           H  
HETATM   50  H21 UNL     1      -6.054   3.931   0.606  1.00  0.00           H  
HETATM   51  H22 UNL     1      -6.414  -0.390   2.668  1.00  0.00           H  
HETATM   52  H23 UNL     1      -5.382   1.059   2.935  1.00  0.00           H  
HETATM   53  H24 UNL     1      -7.137   1.200   2.368  1.00  0.00           H  
HETATM   54  H25 UNL     1      -7.464  -0.513   0.823  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.789   0.360   1.590  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.019  -1.762   1.266  1.00  0.00           H  
HETATM   57  H28 UNL     1       9.734  -0.813   0.022  1.00  0.00           H  
HETATM   58  H29 UNL     1       9.376  -0.396  -1.730  1.00  0.00           H  
HETATM   59  H30 UNL     1       8.889   0.695  -0.391  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4   28   28
CONECT    4    5    5   33
CONECT    5    6   25
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   12   39
CONECT   12   13   14   14
CONECT   13   40   41   42
CONECT   14   15   43
CONECT   15   16   17   23
CONECT   16   44   45   46
CONECT   17   18
CONECT   18   19   20   47
CONECT   19   48   49   50
CONECT   20   21   22   23
CONECT   21   51   52   53
CONECT   22   54
CONECT   23   24   55
CONECT   24   56
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   57   58   59
END

HMDB0030523
     RDKit          3D
Citreoviridin C
 59 60  0  0  0  0  0  0  0  0999 V2000
    5.7220    1.3595    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699    0.7398    0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038   -0.4669    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612   -1.1224    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -2.3036   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -3.0957   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -2.6600   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784   -1.2358   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.7984   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    0.5966   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.1589   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    0.4947   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -0.9098   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    1.2872   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    0.8407   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.4162   -1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    2.1133   -0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8316    1.8321    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112    2.9582    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217    0.5414    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    0.6462    2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7031   -0.3296    0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592    0.0912    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -1.2848    0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -2.7919   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -2.2189   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915   -2.7266   -1.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -1.0131   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9984   -0.3797   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193    2.4056    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    0.8690    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    1.3610    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -0.6706    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813   -4.2143   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -3.3820   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -0.5253   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -1.5615   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.2721   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    2.2798   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -1.5996    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -1.0637   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -1.2732   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    2.3701   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481    1.0811   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047   -0.5811   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    0.4676   -2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334    1.8670   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3892    2.8882    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228    2.8999    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    3.9314    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139   -0.3897    2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    1.0590    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1368    1.2001    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4638   -0.5127    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    0.3602    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -1.7619    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340   -0.8134    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3763   -0.3965   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8895    0.6949   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28  3  2  0
 23 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₆

Average Molecular Weight

402.4807

Monoisotopic Molecular Weight

402.204238692

IUPAC Name

6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-3-methyl-2H-pyran-2-one

Traditional Name

6-[(1Z,3E,5Z,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-3-methylpyran-2-one

CAS Registry Number

74145-78-1

SMILES

COC1=C(C)C(=O)OC(\C=C/C=C/C=C\C(\C)=C\C2(C)OC(C)C(C)(O)C2O)=C1

InChI Identifier

InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-13-19(27-6)16(2)20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9-,12-10-,15-14+

InChI Key

QPSHETAOAVLQIF-MAUVYNLPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Alkyl aryl ether
Pyranone
Heteroaromatic compound
Vinylogous ester
Tetrahydrofuran
Tertiary alcohol
1,2-diol
Lactone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030523)
Cell membrane (HMDB: HMDB0030523)

Source

Endogenous

Endogenous (HMDB: HMDB0030523)

Exogenous

Food

Food (HMDB: HMDB0030523)

Exogenous (HMDB: HMDB0030523)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.79	ALOGPS
logP	2.61	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.09 m³·mol⁻¹	ChemAxon
Polarizability	44.33 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]+	199.45	31661259
DarkChem	[M-H]-	198.941	31661259
DeepCCS	[M+H]+	205.13	30932474
DeepCCS	[M-H]-	202.735	30932474
DeepCCS	[M-2H]-	235.617	30932474
DeepCCS	[M+Na]+	211.043	30932474
AllCCS	[M+H]+	202.2	32859911
AllCCS	[M+H-H2O]+	199.3	32859911
AllCCS	[M+NH4]+	205.0	32859911
AllCCS	[M+Na]+	205.8	32859911
AllCCS	[M-H]-	202.3	32859911
AllCCS	[M+Na-2H]-	203.7	32859911
AllCCS	[M+HCOO]-	205.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Citreoviridin C	COC1=C(C)C(=O)OC(\C=C/C=C/C=C\C(\C)=C\C2(C)OC(C)C(C)(O)C2O)=C1	4655.4	Standard polar	33892256
Citreoviridin C	COC1=C(C)C(=O)OC(\C=C/C=C/C=C\C(\C)=C\C2(C)OC(C)C(C)(O)C2O)=C1	3150.4	Standard non polar	33892256
Citreoviridin C	COC1=C(C)C(=O)OC(\C=C/C=C/C=C\C(\C)=C\C2(C)OC(C)C(C)(O)C2O)=C1	3456.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Citreoviridin C,1TMS,isomer #1	COC1=C(C)C(=O)OC(/C=C\C=C\C=C/C(C)=C/C2(C)OC(C)C(C)(O[Si](C)(C)C)C2O)=C1	3326.8	Semi standard non polar	33892256
Citreoviridin C,1TMS,isomer #2	COC1=C(C)C(=O)OC(/C=C\C=C\C=C/C(C)=C/C2(C)OC(C)C(C)(O)C2O[Si](C)(C)C)=C1	3328.8	Semi standard non polar	33892256
Citreoviridin C,2TMS,isomer #1	COC1=C(C)C(=O)OC(/C=C\C=C\C=C/C(C)=C/C2(C)OC(C)C(C)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3341.9	Semi standard non polar	33892256
Citreoviridin C,1TBDMS,isomer #1	COC1=C(C)C(=O)OC(/C=C\C=C\C=C/C(C)=C/C2(C)OC(C)C(C)(O[Si](C)(C)C(C)(C)C)C2O)=C1	3562.4	Semi standard non polar	33892256
Citreoviridin C,1TBDMS,isomer #2	COC1=C(C)C(=O)OC(/C=C\C=C\C=C/C(C)=C/C2(C)OC(C)C(C)(O)C2O[Si](C)(C)C(C)(C)C)=C1	3565.3	Semi standard non polar	33892256
Citreoviridin C,2TBDMS,isomer #1	COC1=C(C)C(=O)OC(/C=C\C=C\C=C/C(C)=C/C2(C)OC(C)C(C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3806.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Citreoviridin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9016000000-8b3bee74b4ac85ca99ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citreoviridin C GC-MS (2 TMS) - 70eV, Positive	splash10-00c9-9545470000-03f9d175c1050268f4ff	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citreoviridin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citreoviridin C 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 - Citreoviridin C 10V, Positive-QTOF	splash10-0udi-0387900000-9dc8650d0b354517dab2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin C 20V, Positive-QTOF	splash10-0zfs-2593100000-820ead8e600454ec6c69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin C 40V, Positive-QTOF	splash10-106u-9730000000-2a819999b8293ce8faf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin C 10V, Negative-QTOF	splash10-0udi-2016900000-132b9ef5e3093b600659	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin C 20V, Negative-QTOF	splash10-0a4i-9104200000-eddc9062dbe577361512	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin C 40V, Negative-QTOF	splash10-0abd-9233000000-4cff846159a672b07f21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin C 10V, Positive-QTOF	splash10-0f79-0295400000-bd721dfa238c46303ccb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin C 20V, Positive-QTOF	splash10-0019-1892000000-e9cc77ff0ae0b9635b1a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin C 40V, Positive-QTOF	splash10-066r-2940000000-42dd6875f51d116b1ead	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin C 10V, Negative-QTOF	splash10-0udi-0102900000-4959c4a87089076cf001	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin C 20V, Negative-QTOF	splash10-0f80-0098000000-5b4fdab6bdaa2b8a75c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin C 40V, Negative-QTOF	splash10-053u-5695000000-e6b2ad17c2edc3aee50b	2021-09-22	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

FDB002395

KNApSAcK ID

C00055194

Chemspider ID

35013221

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751044

PDB ID

Not Available

ChEBI ID

175214

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 Citreoviridin C (HMDB0030523)

MOL for HMDB0030523 (Citreoviridin C)

3D MOL for HMDB0030523 (Citreoviridin C)

3D SDF for HMDB0030523 (Citreoviridin C)

3D-SDF for HMDB0030523 (Citreoviridin C)

PDB for HMDB0030523 (Citreoviridin C)

3D PDB for HMDB0030523 (Citreoviridin C)

SMILES for HMDB0030523 (Citreoviridin C)

INCHI for HMDB0030523 (Citreoviridin C)

Structure for HMDB0030523 (Citreoviridin C)

3D Structure for HMDB0030523 (Citreoviridin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra