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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:49 UTC

Update Date

2022-03-07 02:52:36 UTC

HMDB ID

HMDB0030591

Secondary Accession Numbers

HMDB30591

Metabolite Identification

Common Name

Dihydro-O-methylsterigmatocystin

Description

Dihydro-O-methylsterigmatocystin, also known as dhomst, belongs to the class of organic compounds known as sterigmatocystins. These are a group of closely related fungal metabolites chemically characterized by a xanthone moiety fused to a dihydrodifurano or a tetrahydrodifurano moiety. The chemical difference among the various sterigmagocystins are the presence or absence of unsaturation at positions 2 and 3 of the difurano ring system, the substitution pattern on positions 6, 7, and 10 of the xanthone system and/or the substituent on position 3 of the difurano system. They are produced by Aspergilus spp. and Bipolaris spp. Based on a literature review very few articles have been published on Dihydro-O-methylsterigmatocystin.

Structure

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


  Mrv0541 05061305222D          

 25 29  0  0  0  0            999 V2000
    5.5403    4.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    6.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    3.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611    3.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    5.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    4.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    3.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    5.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    4.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    6.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416    3.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    3.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    4.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23  7  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
M  END

HMDB0030591
     RDKit          3D
Dihydro-O-methylsterigmatocystin
 41 45  0  0  0  0  0  0  0  0999 V2000
    4.2438    3.6749    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    2.9215    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    1.6339   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.0794   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -0.2125   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -0.9197   -1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -0.3694   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -1.0292   -0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.5524   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -1.3005   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -0.7271    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    0.5711    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    1.2829    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    2.5640    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    3.2729    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    0.7445    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.5003    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    2.6770    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.9378   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -1.6310    0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -2.8485   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -3.8610    0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -3.7890    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -3.6842    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -2.6775   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    3.2906    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    4.7348    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.6329   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    1.6570   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -0.6688   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.9250   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    0.9891    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    4.3684    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    3.0250    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055    3.1198    2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -3.0261   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -4.7135    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -2.8844    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -3.3439    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -4.6530   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -2.8609   -1.8996 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
  6  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  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19  3  1  0
 25 21  1  0
 19  7  2  0
 16  9  1  0
 25 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 21 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
M  END


  Mrv0541 05061305222D          

 25 29  0  0  0  0            999 V2000
    5.5403    4.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    6.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    3.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611    3.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    5.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    4.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    3.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    5.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    4.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    6.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416    3.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    3.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    4.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23  7  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030591

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C3CCOC3O2)C2=C1C(=O)C1=C(OC)C=CC=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-5,8-9,19H,6-7H2,1-2H3

> <INCHI_KEY>
WSBZDTWHZJNGKQ-UHFFFAOYSA-N

> <FORMULA>
C19H16O6

> <MOLECULAR_WEIGHT>
340.3267

> <EXACT_MASS>
340.094688244

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.2815412692313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-13-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.5825067019999994

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.08380043326099

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
88.09179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030591
     RDKit          3D
Dihydro-O-methylsterigmatocystin
 41 45  0  0  0  0  0  0  0  0999 V2000
    4.2438    3.6749    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    2.9215    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    1.6339   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.0794   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -0.2125   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -0.9197   -1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -0.3694   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -1.0292   -0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.5524   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -1.3005   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -0.7271    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    0.5711    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    1.2829    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    2.5640    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    3.2729    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    0.7445    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.5003    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    2.6770    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.9378   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -1.6310    0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -2.8485   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -3.8610    0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -3.7890    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -3.6842    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -2.6775   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    3.2906    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    4.7348    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.6329   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    1.6570   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -0.6688   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.9250   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    0.9891    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    4.3684    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    3.0250    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055    3.1198    2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -3.0261   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -4.7135    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -2.8844    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -3.3439    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -4.6530   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -2.8609   -1.8996 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
  6  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  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19  3  1  0
 25 21  1  0
 19  7  2  0
 16  9  1  0
 25 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 21 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  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      10.342   8.488   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.895  11.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.790   4.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.641   5.920   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.253   4.731   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.452   5.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.071   4.853   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.970  10.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.707   6.599   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.954   7.299   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.566   6.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.507  10.245   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.119   9.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.806   7.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.417   7.393   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.193   8.867   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.731   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.343   7.583   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.659   7.311   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.581  10.056   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.805   8.583   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.358  11.529   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.758   6.232   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.029   6.204   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.404   8.829   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3    4    5                                                       
CONECT    4    3   10                                                       
CONECT    5    3   11                                                       
CONECT    6    7    9                                                       
CONECT    7    6   23                                                       
CONECT    8   12   13                                                       
CONECT    9    6   14   19                                                  
CONECT   10    4   15   21                                                  
CONECT   11    5   15   24                                                  
CONECT   12    8   16   22                                                  
CONECT   13    8   14   25                                                  
CONECT   14    9   13   18                                                  
CONECT   15   10   11   17                                                  
CONECT   16   12   17   18                                                  
CONECT   17   15   16   20                                                  
CONECT   18   14   16   24                                                  
CONECT   19    9   23   25                                                  
CONECT   20   17                                                            
CONECT   21    1   10                                                       
CONECT   22    2   12                                                       
CONECT   23    7   19                                                       
CONECT   24   11   18                                                       
CONECT   25   13   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0030591
HETATM    1  C1  UNL     1       4.244   3.675   0.051  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.048   2.922   0.060  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.059   1.634  -0.430  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.228   1.079  -0.925  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.169  -0.213  -1.399  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.986  -0.920  -1.377  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.817  -0.369  -0.882  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.683  -1.029  -0.855  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.444  -0.552  -0.399  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.620  -1.301  -0.394  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.773  -0.727   0.105  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.801   0.571   0.602  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.620   1.283   0.582  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.597   2.564   1.061  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.675   3.273   1.592  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.449   0.744   0.092  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.724   1.500   0.091  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.734   2.677   0.533  1.00  0.00           O  
HETATM   19  C15 UNL     1       1.873   0.938  -0.402  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.808  -1.631   0.017  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.361  -2.848  -0.591  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.507  -3.861   0.349  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.359  -3.789   1.166  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.275  -3.684   0.098  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.897  -2.677  -0.846  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.992   3.291   0.787  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.072   4.735   0.332  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.637   3.633  -0.998  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.141   1.657  -0.930  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.066  -0.669  -1.791  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.001  -1.925  -1.760  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.734   0.989   0.988  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.430   4.368   1.474  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.625   3.025   1.090  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.805   3.120   2.678  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.970  -3.026  -1.478  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.188  -4.713   1.715  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.388  -2.884   1.798  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.320  -3.344   0.514  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.219  -4.653  -0.422  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.609  -2.861  -1.900  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   31
CONECT    7    8   19   19
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   25
CONECT   11   12   12   20
CONECT   12   13   32
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   33   34   35
CONECT   16   17
CONECT   17   18   18   19
CONECT   20   21
CONECT   21   22   25   36
CONECT   22   23
CONECT   23   24   37   38
CONECT   24   25   39   40
CONECT   25   41
END

HMDB0030591
     RDKit          3D
Dihydro-O-methylsterigmatocystin
 41 45  0  0  0  0  0  0  0  0999 V2000
    4.2438    3.6749    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    2.9215    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    1.6339   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.0794   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -0.2125   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -0.9197   -1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -0.3694   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -1.0292   -0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.5524   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -1.3005   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -0.7271    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    0.5711    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    1.2829    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    2.5640    1.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    3.2729    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    0.7445    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.5003    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    2.6770    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.9378   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -1.6310    0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -2.8485   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -3.8610    0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -3.7890    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -3.6842    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -2.6775   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    3.2906    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    4.7348    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.6329   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    1.6570   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -0.6688   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.9250   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    0.9891    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    4.3684    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    3.0250    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055    3.1198    2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -3.0261   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -4.7135    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -2.8844    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -3.3439    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -4.6530   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -2.8609   -1.8996 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
  6  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  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19  3  1  0
 25 21  1  0
 19  7  2  0
 16  9  1  0
 25 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 21 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,5,6-Tetrahydroxy-4-(3-methyl-2-butenyl)-9H-xanthen-9-one, 9ci	HMDB
1,2-Dihydro-6-methoxy-7-hydroxydifuroxanthone	HMDB
1,2-Dihydro-O-methylsterigmatocystin	HMDB
Dhomst	HMDB

Chemical Formula

C₁₉H₁₆O₆

Average Molecular Weight

340.3267

Monoisotopic Molecular Weight

340.094688244

IUPAC Name

11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-13-one

Traditional Name

11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-13-one

CAS Registry Number

21793-91-9

SMILES

COC1=CC2=C(C3CCOC3O2)C2=C1C(=O)C1=C(OC)C=CC=C1O2

InChI Identifier

InChI=1S/C19H16O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-5,8-9,19H,6-7H2,1-2H3

InChI Key

WSBZDTWHZJNGKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sterigmatocystins. These are a group of closely related fungal metabolites chemically characterized by a xanthone moiety fused to a dihydrodifurano or a tetrahydrodifurano moiety. The chemical difference among the various sterigmagocystins are the presence or absence of unsaturation at positions 2 and 3 of the difurano ring system, the substitution pattern on positions 6, 7, and 10 of the xanthone system and/or the substituent on position 3 of the difurano system. They are produced by Aspergilus spp. And Bipolaris spp.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Sterigmatocystins

Sub Class

Not Available

Direct Parent

Sterigmatocystins

Alternative Parents

Substituents

Sterigmatocystin backbone
Xanthone
Dibenzopyran
Xanthene
Chromone
Benzopyran
1-benzopyran
Coumaran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous ester
Tetrahydrofuran
Ether
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-4588 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030591)
Cell membrane (HMDB: HMDB0030591)

Source

Endogenous

Endogenous (HMDB: HMDB0030591)

Exogenous

Food

Food (HMDB: HMDB0030591)

Exogenous (HMDB: HMDB0030591)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	282 - 283 °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	0.039 g/L	ALOGPS
logP	2.71	ALOGPS
logP	2.58	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.09 m³·mol⁻¹	ChemAxon
Polarizability	34.28 Å³	ChemAxon
Number of Rings	5	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]+	177.847	31661259
DarkChem	[M-H]-	176.796	31661259
DeepCCS	[M+H]+	178.869	30932474
DeepCCS	[M-H]-	176.511	30932474
DeepCCS	[M-2H]-	210.634	30932474
DeepCCS	[M+Na]+	185.861	30932474
AllCCS	[M+H]+	178.3	32859911
AllCCS	[M+H-H2O]+	175.0	32859911
AllCCS	[M+NH4]+	181.4	32859911
AllCCS	[M+Na]+	182.3	32859911
AllCCS	[M-H]-	185.3	32859911
AllCCS	[M+Na-2H]-	184.6	32859911
AllCCS	[M+HCOO]-	184.1	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.	8.19 minutes	32390414
Predicted by Siyang on May 30, 2022	14.0798 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.4 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2384.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	362.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	203.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	493.3 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	611.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1294.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	465.5 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	1404.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	403.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	352.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	355.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	444.0 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	16.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-O-methylsterigmatocystin	COC1=CC2=C(C3CCOC3O2)C2=C1C(=O)C1=C(OC)C=CC=C1O2	4292.6	Standard polar	33892256
Dihydro-O-methylsterigmatocystin	COC1=CC2=C(C3CCOC3O2)C2=C1C(=O)C1=C(OC)C=CC=C1O2	2937.8	Standard non polar	33892256
Dihydro-O-methylsterigmatocystin	COC1=CC2=C(C3CCOC3O2)C2=C1C(=O)C1=C(OC)C=CC=C1O2	3230.8	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 - Dihydro-O-methylsterigmatocystin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-1089000000-dbbe1612a4d70b6c8043	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-O-methylsterigmatocystin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-O-methylsterigmatocystin 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 - Dihydro-O-methylsterigmatocystin 10V, Positive-QTOF	splash10-0006-0009000000-f7c69bba6f3116d91b4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-O-methylsterigmatocystin 20V, Positive-QTOF	splash10-0006-0019000000-35fc0749cf7c76fbc7ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-O-methylsterigmatocystin 40V, Positive-QTOF	splash10-0006-1592000000-f08c2eeb7fb57efe4e73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-O-methylsterigmatocystin 10V, Negative-QTOF	splash10-000i-0009000000-dc279eb8d603e99ce625	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-O-methylsterigmatocystin 20V, Negative-QTOF	splash10-000i-0019000000-716e9cd7906759337cae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-O-methylsterigmatocystin 40V, Negative-QTOF	splash10-0as4-1292000000-8c9f39baa0e7fa1ecaba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-O-methylsterigmatocystin 10V, Positive-QTOF	splash10-0006-0009000000-25a309d116f84167676b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-O-methylsterigmatocystin 20V, Positive-QTOF	splash10-0006-0009000000-537b703ab31b5490ead8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-O-methylsterigmatocystin 40V, Positive-QTOF	splash10-054k-0379000000-c73d51d05d0afe21f950	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-O-methylsterigmatocystin 10V, Negative-QTOF	splash10-000i-0009000000-01d0ed7d465a91bcc831	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-O-methylsterigmatocystin 20V, Negative-QTOF	splash10-052r-0019000000-cdc8266f01f4f9083606	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-O-methylsterigmatocystin 40V, Negative-QTOF	splash10-056r-1796000000-20fb5aa363d89a6bf3f4	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	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

FDB002484

KNApSAcK ID

C00037969

Chemspider ID

4479504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119251

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 Dihydro-O-methylsterigmatocystin (HMDB0030591)

MOL for HMDB0030591 (Dihydro-O-methylsterigmatocystin)

3D MOL for HMDB0030591 (Dihydro-O-methylsterigmatocystin)

3D SDF for HMDB0030591 (Dihydro-O-methylsterigmatocystin)

3D-SDF for HMDB0030591 (Dihydro-O-methylsterigmatocystin)

PDB for HMDB0030591 (Dihydro-O-methylsterigmatocystin)

3D PDB for HMDB0030591 (Dihydro-O-methylsterigmatocystin)

SMILES for HMDB0030591 (Dihydro-O-methylsterigmatocystin)

INCHI for HMDB0030591 (Dihydro-O-methylsterigmatocystin)

Structure for HMDB0030591 (Dihydro-O-methylsterigmatocystin)

3D Structure for HMDB0030591 (Dihydro-O-methylsterigmatocystin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra