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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:30 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030868

Secondary Accession Numbers

HMDB30868

Metabolite Identification

Common Name

Citreoviridin A

Description

Citreoviridin A 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 very few articles have been published on Citreoviridin A.

Structure

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


  Mrv0541 05061305332D          

 29 30  0  0  0  0            999 V2000
    3.9247    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4468    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    6.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    5.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2867    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    3.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    3.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394    3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981    0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793    2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8656    1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444    1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    5.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    6.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    6.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    7.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    1.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    5.4738    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 16  2  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  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

HMDB0030868
     RDKit          3D
Citreoviridin A
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.9991    1.1284    2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    1.1290    1.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291   -0.0221    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923   -1.1415    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1903   -2.2469    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175   -3.2769    0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436   -2.2319   -0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -1.1893   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -1.3497   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751   -1.0842   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.6289   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -0.3367   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    0.1146    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    0.4201    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    0.3536    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.1283   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    0.7662    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    0.7880    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    1.6399   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    1.5619    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434    0.9301    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9373    1.3846    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.5558    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7404   -1.3536    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266   -1.0721    2.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -0.5252   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -0.5571   -1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -0.0655   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    1.2461   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017    0.2734    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9771    2.0956    2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9987    0.9875    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3014   -1.1696    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -1.7167   -3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -1.2142   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -0.5611    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.4640   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    0.2129    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    0.7637    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -0.3338   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    0.4413   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -1.1899   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    1.0993    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    2.5960   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021    1.1588   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    2.0039   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080    1.1168    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0160    2.4782    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683    1.0147   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8991    0.9807    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6861   -1.0756    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8712   -1.3190   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550   -2.4191    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264   -1.4636    2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886   -1.4189    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884   -1.4411   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    2.0239   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    1.2812   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    1.5621    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
  8 28  2  0
 28 29  1  0
 28  3  1  0
 26 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END


  Mrv0541 05061305332D          

 29 30  0  0  0  0            999 V2000
    3.9247    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4468    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    6.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    5.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2867    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    3.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    3.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394    3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981    0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7793    2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8656    1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444    1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    5.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    6.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    6.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    7.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    1.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    5.4738    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 16  2  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  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>
HMDB0030868

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=O)OC(\C=C/C=C/C=C\C(\C)=C\C2(C)OC(C)C(C)(O)C2O)=C1C

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

> <INCHI_KEY>
JLSVDPQAIKFBTO-MAUVYNLPSA-N

> <FORMULA>
C23H30O6

> <MOLECULAR_WEIGHT>
402.4807

> <EXACT_MASS>
402.204238692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13890046070691

> <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-5-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
2.4590114166666655

> <ALOGPS_LOGS>
-4.63

> <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>
118.01279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 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-5-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030868
     RDKit          3D
Citreoviridin A
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.9991    1.1284    2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    1.1290    1.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291   -0.0221    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923   -1.1415    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1903   -2.2469    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175   -3.2769    0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436   -2.2319   -0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -1.1893   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -1.3497   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751   -1.0842   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.6289   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -0.3367   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    0.1146    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    0.4201    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    0.3536    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.1283   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    0.7662    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    0.7880    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    1.6399   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    1.5619    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434    0.9301    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9373    1.3846    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.5558    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7404   -1.3536    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266   -1.0721    2.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -0.5252   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -0.5571   -1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -0.0655   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    1.2461   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017    0.2734    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9771    2.0956    2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9987    0.9875    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3014   -1.1696    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -1.7167   -3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -1.2142   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -0.5611    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.4640   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    0.2129    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    0.7637    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -0.3338   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    0.4413   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -1.1899   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    1.0993    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    2.5960   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021    1.1588   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    2.0039   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080    1.1168    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0160    2.4782    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683    1.0147   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8991    0.9807    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6861   -1.0756    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8712   -1.3190   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550   -2.4191    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264   -1.4636    2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886   -1.4189    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884   -1.4411   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    2.0239   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    1.2812   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    1.5621    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
  8 28  2  0
 28 29  1  0
 28  3  1  0
 26 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 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       7.326   8.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.767   5.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.993  12.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.006   9.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.252  13.732   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.335   3.049   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.894   6.807   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.301   6.181   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.648   5.902   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.547   7.086   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.241   6.528   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.954   6.460   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.436   1.865   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.673   8.686   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.080   8.060   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.521   4.302   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.528  11.683   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.115   4.928   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.682   2.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.030   2.491   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.036  11.683   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.512  10.218   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.282  12.588   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.784   1.586   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.572  12.158   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.313  13.732   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.089   2.144   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.869   4.023   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.052  10.218   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   19   20                                                       
CONECT   14   15   22                                                       
CONECT   15    1   11   14                                                  
CONECT   16    2   18   19                                                  
CONECT   17    3   23   29                                                  
CONECT   18   12   16   28                                                  
CONECT   19   13   16   27                                                  
CONECT   20   13   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    HMDB0030868
HETATM    1  C1  UNL     1       7.999   1.128   2.378  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.965   1.129   1.421  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.729  -0.022   0.695  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.492  -1.142   0.909  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.190  -2.247   0.142  1.00  0.00           C  
HETATM    6  O2  UNL     1       7.917  -3.277   0.358  1.00  0.00           O  
HETATM    7  O3  UNL     1       6.244  -2.232  -0.725  1.00  0.00           O  
HETATM    8  C5  UNL     1       5.452  -1.189  -0.994  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.445  -1.350  -2.008  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.175  -1.084  -1.808  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.725  -0.629  -0.515  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.409  -0.337  -0.371  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.969   0.115   0.914  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.253   0.420   1.200  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.365   0.354   0.292  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.461  -0.128  -1.072  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.534   0.766   0.834  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.803   0.788   0.085  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.754   1.640  -1.178  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.654   1.562   0.935  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.843   0.930   1.080  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.937   1.385   0.165  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.584  -0.556   0.999  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.740  -1.354   0.509  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.127  -1.072   2.190  1.00  0.00           O  
HETATM   26  C21 UNL     1      -4.481  -0.525  -0.080  1.00  0.00           C  
HETATM   27  O6  UNL     1      -5.191  -0.557  -1.285  1.00  0.00           O  
HETATM   28  C22 UNL     1       5.711  -0.066  -0.267  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.059   1.246  -0.529  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.802   0.273   3.082  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.977   2.096   2.913  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.999   0.988   1.925  1.00  0.00           H  
HETATM   33  H4  UNL     1       8.301  -1.170   1.646  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.740  -1.717  -3.019  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.450  -1.214  -2.643  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.369  -0.561   0.350  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.864  -0.464  -1.253  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.742   0.213   1.741  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.417   0.764   2.271  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.516  -0.334  -1.418  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.991   0.441  -1.863  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.055  -1.190  -1.097  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.523   1.099   1.897  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.350   2.596  -1.055  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.202   1.159  -2.055  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.717   2.004  -1.306  1.00  0.00           H  
HETATM   47  H18 UNL     1      -6.208   1.117   2.133  1.00  0.00           H  
HETATM   48  H19 UNL     1      -7.016   2.478   0.242  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.868   1.015  -0.860  1.00  0.00           H  
HETATM   50  H21 UNL     1      -7.899   0.981   0.585  1.00  0.00           H  
HETATM   51  H22 UNL     1      -7.686  -1.076   1.017  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.871  -1.319  -0.601  1.00  0.00           H  
HETATM   53  H24 UNL     1      -6.555  -2.419   0.759  1.00  0.00           H  
HETATM   54  H25 UNL     1      -5.926  -1.464   2.657  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.889  -1.419   0.122  1.00  0.00           H  
HETATM   56  H27 UNL     1      -5.088  -1.441  -1.718  1.00  0.00           H  
HETATM   57  H28 UNL     1       5.876   2.024  -0.623  1.00  0.00           H  
HETATM   58  H29 UNL     1       4.534   1.281  -1.500  1.00  0.00           H  
HETATM   59  H30 UNL     1       4.371   1.562   0.260  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   33
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   28   28
CONECT    9   10   10   34
CONECT   10   11   35
CONECT   11   12   12   36
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   39
CONECT   15   16   17   17
CONECT   16   40   41   42
CONECT   17   18   43
CONECT   18   19   20   26
CONECT   19   44   45   46
CONECT   20   21
CONECT   21   22   23   47
CONECT   22   48   49   50
CONECT   23   24   25   26
CONECT   24   51   52   53
CONECT   25   54
CONECT   26   27   55
CONECT   27   56
CONECT   28   29
CONECT   29   57   58   59
END

HMDB0030868
     RDKit          3D
Citreoviridin A
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.9991    1.1284    2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    1.1290    1.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291   -0.0221    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923   -1.1415    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1903   -2.2469    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175   -3.2769    0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436   -2.2319   -0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -1.1893   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -1.3497   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751   -1.0842   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.6289   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -0.3367   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    0.1146    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    0.4201    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    0.3536    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.1283   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    0.7662    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    0.7880    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    1.6399   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    1.5619    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434    0.9301    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9373    1.3846    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.5558    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7404   -1.3536    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1266   -1.0721    2.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -0.5252   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -0.5571   -1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -0.0655   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    1.2461   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017    0.2734    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9771    2.0956    2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9987    0.9875    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3014   -1.1696    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -1.7167   -3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -1.2142   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -0.5611    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.4640   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    0.2129    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170    0.7637    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -0.3338   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    0.4413   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -1.1899   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    1.0993    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    2.5960   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021    1.1588   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    2.0039   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080    1.1168    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0160    2.4782    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683    1.0147   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8991    0.9807    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6861   -1.0756    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8712   -1.3190   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550   -2.4191    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264   -1.4636    2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886   -1.4189    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884   -1.4411   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    2.0239   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    1.2812   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    1.5621    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
  8 28  2  0
 28 29  1  0
 28  3  1  0
 26 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Citreoviridine	HMDB
Citreoviridine a	HMDB

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-5-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-5-methylpyran-2-one

CAS Registry Number

25425-12-1

SMILES

COC1=CC(=O)OC(\C=C/C=C/C=C\C(\C)=C\C2(C)OC(C)C(C)(O)C2O)=C1C

InChI Identifier

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

InChI Key

JLSVDPQAIKFBTO-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

Cell membrane (HMDB: HMDB0030868)

Cellular substructure

Membrane (HMDB: HMDB0030868)

Source

Endogenous

Endogenous (HMDB: HMDB0030868)

Exogenous

Food

Food (HMDB: HMDB0030868)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	107 - 111 °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	0.0094 g/L	ALOGPS
logP	3.89	ALOGPS
logP	2.46	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	118.01 m³·mol⁻¹	ChemAxon
Polarizability	44.14 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]+	198.164	31661259
DarkChem	[M-H]-	197.813	31661259
DeepCCS	[M+H]+	198.572	30932474
DeepCCS	[M-H]-	196.214	30932474
DeepCCS	[M-2H]-	229.402	30932474
DeepCCS	[M+Na]+	204.665	30932474
AllCCS	[M+H]+	202.1	32859911
AllCCS	[M+H-H2O]+	199.2	32859911
AllCCS	[M+NH4]+	204.9	32859911
AllCCS	[M+Na]+	205.7	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 A	COC1=CC(=O)OC(\C=C/C=C/C=C\C(\C)=C\C2(C)OC(C)C(C)(O)C2O)=C1C	4694.0	Standard polar	33892256
Citreoviridin A	COC1=CC(=O)OC(\C=C/C=C/C=C\C(\C)=C\C2(C)OC(C)C(C)(O)C2O)=C1C	3183.6	Standard non polar	33892256
Citreoviridin A	COC1=CC(=O)OC(\C=C/C=C/C=C\C(\C)=C\C2(C)OC(C)C(C)(O)C2O)=C1C	3461.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Citreoviridin A,1TMS,isomer #1	COC1=CC(=O)OC(/C=C\C=C\C=C/C(C)=C/C2(C)OC(C)C(C)(O[Si](C)(C)C)C2O)=C1C	3312.7	Semi standard non polar	33892256
Citreoviridin A,1TMS,isomer #2	COC1=CC(=O)OC(/C=C\C=C\C=C/C(C)=C/C2(C)OC(C)C(C)(O)C2O[Si](C)(C)C)=C1C	3316.0	Semi standard non polar	33892256
Citreoviridin A,2TMS,isomer #1	COC1=CC(=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)=C1C	3325.8	Semi standard non polar	33892256
Citreoviridin A,1TBDMS,isomer #1	COC1=CC(=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)=C1C	3549.8	Semi standard non polar	33892256
Citreoviridin A,1TBDMS,isomer #2	COC1=CC(=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)=C1C	3555.5	Semi standard non polar	33892256
Citreoviridin A,2TBDMS,isomer #1	COC1=CC(=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)=C1C	3777.6	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9016000000-b2c7ef5eef4fdb904df8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citreoviridin A GC-MS (2 TMS) - 70eV, Positive	splash10-00ar-9445470000-cc2b9d11d6fc21ed8427	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citreoviridin A 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 A 10V, Positive-QTOF	splash10-0udi-0488900000-e87409287f4ef8a37f66	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin A 20V, Positive-QTOF	splash10-0k9j-1972000000-74575cd655127a9fa962	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin A 40V, Positive-QTOF	splash10-0gbl-9731000000-454c33b3d5bef51e1b49	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin A 10V, Negative-QTOF	splash10-0udi-1115900000-00bc1bd0721f73dc41e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin A 20V, Negative-QTOF	splash10-0k96-5319300000-9f359e74e3f819b4253b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin A 40V, Negative-QTOF	splash10-0076-9355000000-ef59910e5aeb8a874d37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin A 10V, Positive-QTOF	splash10-0f79-0294300000-0a92733e5f40507d378e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin A 20V, Positive-QTOF	splash10-015i-0972000000-0861c8caec9bec9e8f1a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin A 40V, Positive-QTOF	splash10-066r-2910000000-da5af5cb04090a42f8f2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin A 10V, Negative-QTOF	splash10-0udi-0115900000-c3b97e243081be59d906	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin A 20V, Negative-QTOF	splash10-0udi-0039100000-35cbe6f6f3980d87434f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citreoviridin A 40V, Negative-QTOF	splash10-0592-8697000000-e09c024db27e86254943	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

FDB002828

KNApSAcK ID

C00055193

Chemspider ID

35013276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45934448

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 Citreoviridin A (HMDB0030868)

MOL for HMDB0030868 (Citreoviridin A)

3D MOL for HMDB0030868 (Citreoviridin A)

3D SDF for HMDB0030868 (Citreoviridin A)

3D-SDF for HMDB0030868 (Citreoviridin A)

PDB for HMDB0030868 (Citreoviridin A)

3D PDB for HMDB0030868 (Citreoviridin A)

SMILES for HMDB0030868 (Citreoviridin A)

INCHI for HMDB0030868 (Citreoviridin A)

Structure for HMDB0030868 (Citreoviridin A)

3D Structure for HMDB0030868 (Citreoviridin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra