Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:24:39 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033659

Secondary Accession Numbers

HMDB33659

Metabolite Identification

Common Name

Dihydrohydroxy-O-methylsterigmatocystin

Description

Dihydrohydroxy-O-methylsterigmatocystin 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. Dihydrohydroxy-O-methylsterigmatocystin is an extremely weak basic (essentially neutral) compound (based on its pKa). Mycotoxin production by Aspergillus parasiticus.

Structure

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


  Mrv0541 05061307162D          

 26 30  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
    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
   -0.5739    2.6000    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
   -0.9552    1.8684    0.0000 O   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
    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
   -0.9416    3.3385    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
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  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  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21 17  2  0  0  0  0
 22  1  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
 25 12  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

HMDB0033659
     RDKit          3D
Dihydrohydroxy-O-methylsterigmatocystin
 42 46  0  0  0  0  0  0  0  0999 V2000
    5.5927   -0.7122    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010   -0.3786    0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.3081    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -2.6465    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937   -3.5411    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -3.0629    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -1.7273    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -1.3250   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.0581   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    0.3874   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    1.7140   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    2.6286   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    2.1931   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    3.0682   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    4.4688   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.8583   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    0.4544    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573    1.2578    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -0.8690    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    1.8493   -1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    0.6613   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765    0.7271   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -0.6246    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290   -0.8193    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -1.0447    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -0.3695   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826    0.0923    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -1.6391    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326   -0.8172    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -2.9508    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -4.5952    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -3.7795    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    3.6750   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    4.6147   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    4.9740    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    4.9367   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142    0.3809   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994   -1.1894   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -1.6410    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -0.6079    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -2.1318    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -1.1029   -1.8854 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
 23 25  1  0
 25 26  1  0
 19  3  1  0
 26 21  1  0
 19  7  2  0
 16  9  1  0
 26 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 21 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
 25 41  1  0
 26 42  1  0
M  END


  Mrv0541 05061307162D          

 26 30  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
    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
   -0.5739    2.6000    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
   -0.9552    1.8684    0.0000 O   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
    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
   -0.9416    3.3385    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
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  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  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21 17  2  0  0  0  0
 22  1  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
 25 12  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033659

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C3CC(O)OC3O2)C2=C1C(=O)C1=C(OC)C=CC=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O7/c1-22-9-4-3-5-10-15(9)17(21)16-11(23-2)7-12-14(18(16)24-10)8-6-13(20)26-19(8)25-12/h3-5,7-8,13,19-20H,6H2,1-2H3

> <INCHI_KEY>
ATDWDHGTLHHXNU-UHFFFAOYSA-N

> <FORMULA>
C19H16O7

> <MOLECULAR_WEIGHT>
356.3261

> <EXACT_MASS>
356.089602866

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.51342798300404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-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>
1.43

> <JCHEM_LOGP>
1.9895812943333333

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.379199340335926

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9451382085370676

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
89.2321

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-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

$$$$

HMDB0033659
     RDKit          3D
Dihydrohydroxy-O-methylsterigmatocystin
 42 46  0  0  0  0  0  0  0  0999 V2000
    5.5927   -0.7122    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010   -0.3786    0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.3081    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -2.6465    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937   -3.5411    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -3.0629    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -1.7273    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -1.3250   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.0581   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    0.3874   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    1.7140   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    2.6286   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    2.1931   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    3.0682   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    4.4688   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.8583   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    0.4544    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573    1.2578    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -0.8690    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    1.8493   -1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    0.6613   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765    0.7271   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -0.6246    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290   -0.8193    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -1.0447    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -0.3695   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826    0.0923    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -1.6391    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326   -0.8172    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -2.9508    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -4.5952    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -3.7795    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    3.6750   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    4.6147   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    4.9740    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    4.9367   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142    0.3809   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994   -1.1894   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -1.6410    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -0.6079    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -2.1318    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -1.1029   -1.8854 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
 23 25  1  0
 25 26  1  0
 19  3  1  0
 26 21  1  0
 19  7  2  0
 16  9  1  0
 26 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 21 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
 25 41  1  0
 26 42  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       1.970  10.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.707   6.599   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.954   7.299   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.566   6.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.507  10.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.119   9.056   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.071   4.853   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      -1.783   3.488   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.581  10.056   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.805   8.583   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.358  11.529   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
HETATM   26  O   UNK     0      -1.758   6.232   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   10                                                       
CONECT    6    8   13                                                       
CONECT    7   11   12                                                       
CONECT    8    6   14   19                                                  
CONECT    9    4   15   22                                                  
CONECT   10    5   15   24                                                  
CONECT   11    7   16   23                                                  
CONECT   12    7   14   25                                                  
CONECT   13    6   20   26                                                  
CONECT   14    8   12   18                                                  
CONECT   15    9   10   17                                                  
CONECT   16   11   17   18                                                  
CONECT   17   15   16   21                                                  
CONECT   18   14   16   24                                                  
CONECT   19    8   25   26                                                  
CONECT   20   13                                                            
CONECT   21   17                                                            
CONECT   22    1    9                                                       
CONECT   23    2   11                                                       
CONECT   24   10   18                                                       
CONECT   25   12   19                                                       
CONECT   26   13   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0033659
HETATM    1  C1  UNL     1       5.593  -0.712   1.227  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.301  -0.379   0.840  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.260  -1.308   0.713  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.448  -2.646   0.968  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.394  -3.541   0.832  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.161  -3.063   0.438  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.935  -1.727   0.173  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.258  -1.325  -0.199  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.487  -0.058  -0.453  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.750   0.387  -0.850  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.008   1.714  -1.122  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.977   2.629  -0.995  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.283   2.193  -0.600  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.348   3.068  -0.459  1.00  0.00           O  
HETATM   15  C12 UNL     1       1.194   4.469  -0.714  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.536   0.858  -0.329  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.797   0.454   0.061  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.757   1.258   0.187  1.00  0.00           O  
HETATM   19  C15 UNL     1       2.011  -0.869   0.321  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.349   1.849  -1.491  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.059   0.661  -1.230  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.776   0.727  -0.041  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.885  -0.625   0.306  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.429  -0.819   1.552  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.415  -1.045   0.253  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.992  -0.369  -1.056  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.283   0.092   0.891  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.917  -1.639   0.681  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.733  -0.817   2.320  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.440  -2.951   1.272  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.571  -4.595   1.040  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.340  -3.779   0.335  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.157   3.675  -1.203  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.596   4.615  -1.654  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.678   4.974   0.113  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.174   4.937  -0.915  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.714   0.381  -2.090  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.399  -1.189  -0.501  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.021  -1.641   1.956  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.848  -0.608   1.102  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.295  -2.132   0.208  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.930  -1.103  -1.885  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   32
CONECT    7    8   19   19
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   26
CONECT   11   12   12   20
CONECT   12   13   33
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   34   35   36
CONECT   16   17
CONECT   17   18   18   19
CONECT   20   21
CONECT   21   22   26   37
CONECT   22   23
CONECT   23   24   25   38
CONECT   24   39
CONECT   25   26   40   41
CONECT   26   42
END

HMDB0033659
     RDKit          3D
Dihydrohydroxy-O-methylsterigmatocystin
 42 46  0  0  0  0  0  0  0  0999 V2000
    5.5927   -0.7122    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010   -0.3786    0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.3081    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -2.6465    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937   -3.5411    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -3.0629    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -1.7273    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -1.3250   -0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.0581   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    0.3874   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    1.7140   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    2.6286   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    2.1931   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    3.0682   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    4.4688   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.8583   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    0.4544    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573    1.2578    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -0.8690    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    1.8493   -1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    0.6613   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765    0.7271   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -0.6246    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290   -0.8193    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -1.0447    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -0.3695   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826    0.0923    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -1.6391    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326   -0.8172    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -2.9508    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -4.5952    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -3.7795    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    3.6750   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    4.6147   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    4.9740    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    4.9367   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142    0.3809   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994   -1.1894   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -1.6410    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -0.6079    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -2.1318    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -1.1029   -1.8854 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
 23 25  1  0
 25 26  1  0
 19  3  1  0
 26 21  1  0
 19  7  2  0
 16  9  1  0
 26 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 21 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
 25 41  1  0
 26 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆O₇

Average Molecular Weight

356.3261

Monoisotopic Molecular Weight

356.089602866

IUPAC Name

5-hydroxy-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

5-hydroxy-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

30099-66-2

SMILES

COC1=CC2=C(C3CC(O)OC3O2)C2=C1C(=O)C1=C(OC)C=CC=C1O2

InChI Identifier

InChI=1S/C19H16O7/c1-22-9-4-3-5-10-15(9)17(21)16-11(23-2)7-12-14(18(16)24-10)8-6-13(20)26-19(8)25-12/h3-5,7-8,13,19-20H,6H2,1-2H3

InChI Key

ATDWDHGTLHHXNU-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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033659)
Cytoplasm (HMDB: HMDB0033659)

Source

Exogenous

Food

Food (HMDB: HMDB0033659)

Endogenous

Plant

Plant (HMDB: HMDB0033659)

Not Available

Nutrient (HMDB: HMDB0033659)

Environmental role

Environmental contaminant (HMDB: HMDB0033659)

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	0.33 g/L	ALOGPS
logP	1.43	ALOGPS
logP	1.99	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.23 m³·mol⁻¹	ChemAxon
Polarizability	35.51 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]+	180.84	31661259
DarkChem	[M-H]-	180.167	31661259
DeepCCS	[M+H]+	179.339	30932474
DeepCCS	[M-H]-	176.981	30932474
DeepCCS	[M-2H]-	210.925	30932474
DeepCCS	[M+Na]+	186.153	30932474
AllCCS	[M+H]+	182.3	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	185.2	32859911
AllCCS	[M+Na]+	186.1	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	186.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrohydroxy-O-methylsterigmatocystin	COC1=CC2=C(C3CC(O)OC3O2)C2=C1C(=O)C1=C(OC)C=CC=C1O2	4467.0	Standard polar	33892256
Dihydrohydroxy-O-methylsterigmatocystin	COC1=CC2=C(C3CC(O)OC3O2)C2=C1C(=O)C1=C(OC)C=CC=C1O2	3117.5	Standard non polar	33892256
Dihydrohydroxy-O-methylsterigmatocystin	COC1=CC2=C(C3CC(O)OC3O2)C2=C1C(=O)C1=C(OC)C=CC=C1O2	3397.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydrohydroxy-O-methylsterigmatocystin,1TMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(OC)C=C3OC4OC(O[Si](C)(C)C)CC4C3=C1O2	3270.3	Semi standard non polar	33892256
Dihydrohydroxy-O-methylsterigmatocystin,1TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(OC)C=C3OC4OC(O[Si](C)(C)C(C)(C)C)CC4C3=C1O2	3499.2	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 - Dihydrohydroxy-O-methylsterigmatocystin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0039000000-4c780c0b2c30d0483203	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrohydroxy-O-methylsterigmatocystin GC-MS (1 TMS) - 70eV, Positive	splash10-01w0-9428300000-d45c7f607ac09be7c180	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrohydroxy-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 - Dihydrohydroxy-O-methylsterigmatocystin 10V, Positive-QTOF	splash10-0a4i-0009000000-6324360793e1e6447104	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrohydroxy-O-methylsterigmatocystin 20V, Positive-QTOF	splash10-0a4r-0019000000-9d0602e4c79469216783	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrohydroxy-O-methylsterigmatocystin 40V, Positive-QTOF	splash10-053u-8496000000-55ab00f5a6c8f71c2697	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrohydroxy-O-methylsterigmatocystin 10V, Negative-QTOF	splash10-0a4i-0009000000-073a9b7d4220a6f804c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrohydroxy-O-methylsterigmatocystin 20V, Negative-QTOF	splash10-0a4r-0019000000-3e603a437a9b2a78799a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrohydroxy-O-methylsterigmatocystin 40V, Negative-QTOF	splash10-054p-4093000000-d51bb5066bf99eb5d4ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrohydroxy-O-methylsterigmatocystin 10V, Negative-QTOF	splash10-0a4i-0009000000-076d596c97286a62538b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrohydroxy-O-methylsterigmatocystin 20V, Negative-QTOF	splash10-0a4i-0019000000-5042da06204ee0553c2b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrohydroxy-O-methylsterigmatocystin 40V, Negative-QTOF	splash10-0ke9-1279000000-a7deba511de553f84a7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrohydroxy-O-methylsterigmatocystin 10V, Positive-QTOF	splash10-0a4i-0009000000-f8475e51a9c84fdc7e76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrohydroxy-O-methylsterigmatocystin 20V, Positive-QTOF	splash10-0a4i-0009000000-3a4e7893aa56931735c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrohydroxy-O-methylsterigmatocystin 40V, Positive-QTOF	splash10-0bt9-0169000000-e030bacd335ff38ac4f0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011761

KNApSAcK ID

Not Available

Chemspider ID

8936022

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10760703

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 Dihydrohydroxy-O-methylsterigmatocystin (HMDB0033659)

MOL for HMDB0033659 (Dihydrohydroxy-O-methylsterigmatocystin)

3D MOL for HMDB0033659 (Dihydrohydroxy-O-methylsterigmatocystin)

3D SDF for HMDB0033659 (Dihydrohydroxy-O-methylsterigmatocystin)

3D-SDF for HMDB0033659 (Dihydrohydroxy-O-methylsterigmatocystin)

PDB for HMDB0033659 (Dihydrohydroxy-O-methylsterigmatocystin)

3D PDB for HMDB0033659 (Dihydrohydroxy-O-methylsterigmatocystin)

SMILES for HMDB0033659 (Dihydrohydroxy-O-methylsterigmatocystin)

INCHI for HMDB0033659 (Dihydrohydroxy-O-methylsterigmatocystin)

Structure for HMDB0033659 (Dihydrohydroxy-O-methylsterigmatocystin)

3D Structure for HMDB0033659 (Dihydrohydroxy-O-methylsterigmatocystin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra