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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:03:38 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033344

Secondary Accession Numbers

HMDB33344

Metabolite Identification

Common Name

Mollicellin H

Description

Mollicellin H belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Mollicellin H is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Mollicellin H.

Structure

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


  Mrv0541 05061307042D          

 27 29  0  0  0  0            999 V2000
    7.0016    4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228    2.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    3.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673    3.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    3.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22  9  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 21  2  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0033344
     RDKit          3D
Mollicellin H
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.1450    0.9956    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354    0.3078    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090   -0.9488   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    0.8484   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    0.2760   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -0.0044   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -1.0866    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -1.9680    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471   -1.3448    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.5027    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.5802   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    0.8396   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    2.0005   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    1.5524   -0.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.5991   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    2.6911   -0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    0.5071   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088    0.6899   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    1.8816   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919   -0.3071   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -1.4337    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -2.3982    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216   -1.6054    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -2.7793    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -3.6409    1.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.6375    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -0.9236    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347    1.7352    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    0.2115    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.4828    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278   -0.6659   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864   -1.6928   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5622   -1.3929    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    1.7795    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.6507   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    0.9676   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790   -2.7658    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -2.2075    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    2.5366   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    2.6788   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    1.6823   -2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    2.0359   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521    1.6059   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793    2.7758   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251   -0.1655   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407   -2.2241    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -2.9151    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 23 26  2  0
 26 27  1  0
 12  6  1  0
 26 17  1  0
 27 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 24 47  1  0
M  END


  Mrv0541 05061307042D          

 27 29  0  0  0  0            999 V2000
    7.0016    4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228    2.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    3.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673    3.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    3.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22  9  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 21  2  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033344

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(C)C2=C(OC3=C(C(C)=CC(O)=C3C=O)C(=O)O2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-10(2)5-6-13-12(4)19-17(8-16(13)24)26-20-14(9-22)15(23)7-11(3)18(20)21(25)27-19/h5,7-9,23-24H,6H2,1-4H3

> <INCHI_KEY>
FMQCQXQSBWELFR-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.75467837433087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,14-dihydroxy-7,12-dimethyl-6-(3-methylbut-2-en-1-yl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene-15-carbaldehyde

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
5.472504075000001

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.663925501510024

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.245195025208345

> <JCHEM_PKA_STRONGEST_BASIC>
-6.14663260560475

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
102.91469999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,14-dihydroxy-7,12-dimethyl-6-(3-methylbut-2-en-1-yl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033344
     RDKit          3D
Mollicellin H
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.1450    0.9956    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354    0.3078    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090   -0.9488   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    0.8484   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    0.2760   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -0.0044   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -1.0866    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -1.9680    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471   -1.3448    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.5027    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.5802   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    0.8396   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    2.0005   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    1.5524   -0.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.5991   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    2.6911   -0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    0.5071   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088    0.6899   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    1.8816   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919   -0.3071   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -1.4337    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -2.3982    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216   -1.6054    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -2.7793    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -3.6409    1.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.6375    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -0.9236    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347    1.7352    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    0.2115    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.4828    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278   -0.6659   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864   -1.6928   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5622   -1.3929    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    1.7795    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.6507   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    0.9676   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790   -2.7658    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -2.2075    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    2.5366   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    2.6788   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    1.6823   -2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    2.0359   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521    1.6059   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793    2.7758   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251   -0.1655   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407   -2.2241    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -2.9151    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 23 26  2  0
 26 27  1  0
 12  6  1  0
 26 17  1  0
 27 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 24 47  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      13.070   7.994   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.856   5.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.566   6.632   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.655   6.632   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.255   6.038   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.913   4.537   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.780   4.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.627   2.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.937   0.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.727   6.492   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.909   5.131   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.312   5.131   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.441   4.083   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.594   2.128   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.123   2.582   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.099   2.582   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.498   3.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.380   4.677   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.841   4.677   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.723   3.175   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.341   5.881   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.409   0.172   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.006   1.534   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.227   1.534   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.672   7.268   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.111   2.507   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.881   5.881   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    6   10                                                       
CONECT    6    5   13                                                       
CONECT    7   11   15                                                       
CONECT    8   16   17                                                       
CONECT    9   14   22                                                       
CONECT   10    1    2    5                                                  
CONECT   11    3    7   18                                                  
CONECT   12    4   13   19                                                  
CONECT   13    6   12   16                                                  
CONECT   14    9   15   20                                                  
CONECT   15    7   14   23                                                  
CONECT   16    8   13   24                                                  
CONECT   17    8   19   26                                                  
CONECT   18   11   20   21                                                  
CONECT   19   12   17   27                                                  
CONECT   20   14   18   26                                                  
CONECT   21   18   25   27                                                  
CONECT   22    9                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   21                                                            
CONECT   26   17   20                                                       
CONECT   27   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0033344
HETATM    1  C1  UNL     1      -6.145   0.996   1.364  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.335   0.308   0.284  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.909  -0.949  -0.256  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.210   0.848  -0.104  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.339   0.276  -1.141  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.970  -0.004  -0.599  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.709  -1.087   0.215  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.722  -1.968   0.566  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.447  -1.345   0.713  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.595  -0.503   0.396  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.356   0.580  -0.412  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.916   0.840  -0.914  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.211   2.001  -1.789  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.272   1.552  -0.851  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.637   1.599  -0.575  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.233   2.691  -0.708  1.00  0.00           O  
HETATM   17  C14 UNL     1       3.491   0.507  -0.137  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.809   0.690  -0.498  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.202   1.882  -1.247  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.692  -0.307  -0.114  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.339  -1.434   0.584  1.00  0.00           C  
HETATM   22  O4  UNL     1       6.288  -2.398   0.937  1.00  0.00           O  
HETATM   23  C19 UNL     1       4.022  -1.605   0.938  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.624  -2.779   1.669  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.465  -3.641   1.983  1.00  0.00           O  
HETATM   26  C21 UNL     1       3.115  -0.637   0.575  1.00  0.00           C  
HETATM   27  O6  UNL     1       1.800  -0.924   0.991  1.00  0.00           O  
HETATM   28  H1  UNL     1      -5.535   1.735   1.899  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.508   0.212   2.076  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.042   1.483   0.931  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.628  -0.666  -1.068  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.186  -1.693  -0.584  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.562  -1.393   0.539  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.890   1.779   0.363  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.756  -0.651  -1.533  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.242   0.968  -2.031  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.579  -2.766   1.155  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.312  -2.208   1.343  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.105   2.537  -1.395  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.321   2.679  -1.728  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.387   1.682  -2.846  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.732   2.036  -2.236  1.00  0.00           H  
HETATM   43  H16 UNL     1       6.252   1.606  -1.623  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.479   2.776  -0.676  1.00  0.00           H  
HETATM   45  H18 UNL     1       6.725  -0.165  -0.396  1.00  0.00           H  
HETATM   46  H19 UNL     1       7.241  -2.224   0.652  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.600  -2.915   1.946  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4    4
CONECT    3   31   32   33
CONECT    4    5   34
CONECT    5    6   35   36
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   37
CONECT    9   10   10   38
CONECT   10   11   27
CONECT   11   12   12   14
CONECT   12   13
CONECT   13   39   40   41
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   26
CONECT   18   19   20
CONECT   19   42   43   44
CONECT   20   21   21   45
CONECT   21   22   23
CONECT   22   46
CONECT   23   24   26   26
CONECT   24   25   25   47
CONECT   26   27
END

HMDB0033344
     RDKit          3D
Mollicellin H
 47 49  0  0  0  0  0  0  0  0999 V2000
   -6.1450    0.9956    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354    0.3078    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090   -0.9488   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    0.8484   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    0.2760   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -0.0044   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -1.0866    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -1.9680    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471   -1.3448    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.5027    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.5802   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    0.8396   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    2.0005   -1.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    1.5524   -0.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.5991   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    2.6911   -0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    0.5071   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088    0.6899   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    1.8816   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919   -0.3071   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -1.4337    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -2.3982    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216   -1.6054    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -2.7793    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -3.6409    1.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.6375    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -0.9236    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347    1.7352    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5077    0.2115    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.4828    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6278   -0.6659   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864   -1.6928   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5622   -1.3929    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    1.7795    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.6507   -1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    0.9676   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790   -2.7658    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -2.2075    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    2.5366   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    2.6788   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    1.6823   -2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    2.0359   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521    1.6059   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793    2.7758   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251   -0.1655   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407   -2.2241    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -2.9151    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 23 26  2  0
 26 27  1  0
 12  6  1  0
 26 17  1  0
 27 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 24 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₆

Average Molecular Weight

368.3799

Monoisotopic Molecular Weight

368.125988372

IUPAC Name

5,14-dihydroxy-7,12-dimethyl-6-(3-methylbut-2-en-1-yl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene-15-carbaldehyde

Traditional Name

5,14-dihydroxy-7,12-dimethyl-6-(3-methylbut-2-en-1-yl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene-15-carbaldehyde

CAS Registry Number

68455-09-4

SMILES

CC(C)=CCC1=C(C)C2=C(OC3=C(C(C)=CC(O)=C3C=O)C(=O)O2)C=C1O

InChI Identifier

InChI=1S/C21H20O6/c1-10(2)5-6-13-12(4)19-17(8-16(13)24)26-20-14(9-22)15(23)7-11(3)18(20)21(25)27-19/h5,7-9,23-24H,6H2,1-4H3

InChI Key

FMQCQXQSBWELFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depsidone
Diaryl ether
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Dioxepine
Aryl-aldehyde
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Aldehyde
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:68722 )
polyphenol (CHEBI:68722 )
aldehyde (CHEBI:68722 )
depsidones (CHEBI:68722 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033344)
Cell membrane (HMDB: HMDB0033344)

Source

Exogenous

Exogenous (HMDB: HMDB0033344)

Food

Food (HMDB: HMDB0033344)

Endogenous

Plant

Plant (HMDB: HMDB0033344)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033344)

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	0.012 g/L	ALOGPS
logP	4.11	ALOGPS
logP	5.47	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.25	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.91 m³·mol⁻¹	ChemAxon
Polarizability	38.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	185.765	31661259
DarkChem	[M-H]-	183.349	31661259
DeepCCS	[M+H]+	187.051	30932474
DeepCCS	[M-H]-	184.694	30932474
DeepCCS	[M-2H]-	218.585	30932474
DeepCCS	[M+Na]+	193.813	30932474
AllCCS	[M+H]+	186.2	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	188.8	32859911
AllCCS	[M+Na]+	189.6	32859911
AllCCS	[M-H]-	188.5	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	187.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mollicellin H	CC(C)=CCC1=C(C)C2=C(OC3=C(C(C)=CC(O)=C3C=O)C(=O)O2)C=C1O	4566.6	Standard polar	33892256
Mollicellin H	CC(C)=CCC1=C(C)C2=C(OC3=C(C(C)=CC(O)=C3C=O)C(=O)O2)C=C1O	2895.8	Standard non polar	33892256
Mollicellin H	CC(C)=CCC1=C(C)C2=C(OC3=C(C(C)=CC(O)=C3C=O)C(=O)O2)C=C1O	3200.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mollicellin H,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=C(C=O)C(O[Si](C)(C)C)=CC(C)=C3C(=O)OC2=C1C	3053.0	Semi standard non polar	33892256
Mollicellin H,1TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(C=O)C(O)=CC(C)=C3C(=O)OC2=C1C	3009.0	Semi standard non polar	33892256
Mollicellin H,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(C=O)C(O[Si](C)(C)C)=CC(C)=C3C(=O)OC2=C1C	3054.2	Semi standard non polar	33892256
Mollicellin H,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=C(C=O)C(O[Si](C)(C)C(C)(C)C)=CC(C)=C3C(=O)OC2=C1C	3280.6	Semi standard non polar	33892256
Mollicellin H,1TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C=O)C(O)=CC(C)=C3C(=O)OC2=C1C	3246.8	Semi standard non polar	33892256
Mollicellin H,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(C=O)C(O[Si](C)(C)C(C)(C)C)=CC(C)=C3C(=O)OC2=C1C	3482.9	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 - Mollicellin H GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-1409000000-0a188f44a5078aa234f2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mollicellin H GC-MS (2 TMS) - 70eV, Positive	splash10-0g4j-2060900000-68603922f18f31b4ee5d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mollicellin H 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 - Mollicellin H 10V, Positive-QTOF	splash10-014i-0309000000-598bbbe16ae88ebb804f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin H 20V, Positive-QTOF	splash10-0400-1409000000-1352f8f8799c9d0d0370	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin H 40V, Positive-QTOF	splash10-0300-1900000000-be8d186cf7e374b21cc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin H 10V, Negative-QTOF	splash10-014i-0109000000-45b06897a1975f8542cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin H 20V, Negative-QTOF	splash10-014i-0509000000-eec3502f76ac3e36e61a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin H 40V, Negative-QTOF	splash10-0532-2900000000-f6233b1212f529ebc73d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin H 10V, Positive-QTOF	splash10-014i-0019000000-3535dffe95c43cd5fc60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin H 20V, Positive-QTOF	splash10-03xu-0019000000-384aa13a91c128361f0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin H 40V, Positive-QTOF	splash10-0gw0-4794000000-3269004c1105768235eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin H 10V, Negative-QTOF	splash10-014i-0009000000-a00b0b2c66929c7ddef1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin H 20V, Negative-QTOF	splash10-014i-0019000000-107aeacdb4b2a210e5ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin H 40V, Negative-QTOF	splash10-066v-2294000000-72b47cc2db2e236eccbf	2021-09-23	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

FDB011372

KNApSAcK ID

Not Available

Chemspider ID

134853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

153009

PDB ID

Not Available

ChEBI ID

68722

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.. .

Enzymes

Enzyme Details

1. Carbonyl reductase [NADPH] 1

General function:: Involved in oxidoreductase activity
Specific function:: NADPH-dependent reductase with broad substrate specificity. Catalyzes the reduction of a wide variety of carbonyl compounds including quinones, prostaglandins, menadione, plus various xenobiotics. Catalyzes the reduction of the antitumor anthracyclines doxorubicin and daunorubicin to the cardiotoxic compounds doxorubicinol and daunorubicinol. Can convert prostaglandin E2 to prostaglandin F2-alpha. Can bind glutathione, which explains its higher affinity for glutathione-conjugated substrates. Catalyzes the reduction of S-nitrosoglutathione.
Gene Name:: CBR1
Uniprot ID:: P16152
Molecular weight:: 30374.73

Reactions

Mollicellin H → 5,14-dihydroxy-15-(hydroxymethyl)-7,12-dimethyl-6-(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Mollicellin H → 6-{[15-formyl-14-hydroxy-7,12-dimethyl-6-(3-methylbut-2-en-1-yl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Mollicellin H → 6-{[15-formyl-5-hydroxy-7,12-dimethyl-6-(3-methylbut-2-en-1-yl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Mollicellin H (HMDB0033344)

MOL for HMDB0033344 (Mollicellin H)

3D MOL for HMDB0033344 (Mollicellin H)

3D SDF for HMDB0033344 (Mollicellin H)

3D-SDF for HMDB0033344 (Mollicellin H)

PDB for HMDB0033344 (Mollicellin H)

3D PDB for HMDB0033344 (Mollicellin H)

SMILES for HMDB0033344 (Mollicellin H)

INCHI for HMDB0033344 (Mollicellin H)

Structure for HMDB0033344 (Mollicellin H)

3D Structure for HMDB0033344 (Mollicellin H)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions