Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:03:31 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033342

Secondary Accession Numbers

HMDB33342

Metabolite Identification

Common Name

Mollicellin E

Description

Mollicellin E 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 E 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 very few articles have been published on Mollicellin E.

Structure

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


  Mrv0541 05061307042D          

 31 33  0  0  0  0            999 V2000
   -1.1190    2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    3.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    2.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    0.6078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    2.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    3.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5448    2.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  7  2  0  0  0  0
 25 12  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 22  2  0  0  0  0
 29  5  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
M  END

HMDB0033342
     RDKit          3D
Mollicellin E
 50 52  0  0  0  0  0  0  0  0999 V2000
    3.5613    3.1328   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.7810   -1.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    1.3528   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    1.2170   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    1.5047   -3.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    0.7917   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    0.4872    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.6267    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    0.3098    2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.0552    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    1.2154    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    2.3642    1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    0.2188    1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.0091    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973   -1.8264    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.6957    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    0.0498    0.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -0.3072    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -0.5934    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -0.5183    2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -0.1923    3.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -0.9673    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8684   -1.2660    2.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620   -1.0455   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068   -1.5201   -0.4670 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -0.7636   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -0.8382   -2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -0.3960   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -0.1058   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266   -0.6805   -3.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.7313   -2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    3.3028   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    3.7590   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    3.4215   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    1.8129   -3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    1.0666    2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    0.3082    2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.6838    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    0.5111    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -1.4973    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -1.5976    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979   -2.9020    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -1.7210    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -2.7822   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -1.2178   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -0.7483    3.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076   -1.5380    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -0.9171   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191    0.0926   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819   -1.7828   -3.0731 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 10  3  1  0
 28 18  1  0
 31  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 20 46  1  0
 23 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END


  Mrv0541 05061307042D          

 31 33  0  0  0  0            999 V2000
   -1.1190    2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    3.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    2.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    0.6078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    2.9460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    3.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5448    2.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  7  2  0  0  0  0
 25 12  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 22  2  0  0  0  0
 29  5  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033342

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(OC3=C(C=O)C(O)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1C(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClO8/c1-8(2)6-12(25)13-10(4)18-21(17(27)20(13)29-5)31-22(28)14-9(3)15(23)16(26)11(7-24)19(14)30-18/h6-7,26-27H,1-5H3

> <INCHI_KEY>
JTGLZOMMRQOKBM-UHFFFAOYSA-N

> <FORMULA>
C22H19ClO8

> <MOLECULAR_WEIGHT>
446.834

> <EXACT_MASS>
446.076845291

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.66188758299078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-chloro-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-15-carbaldehyde

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.784247278333333

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.06161113110724

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.820573570273035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9232158007312963

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
114.94589999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mollicellin E

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033342
     RDKit          3D
Mollicellin E
 50 52  0  0  0  0  0  0  0  0999 V2000
    3.5613    3.1328   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.7810   -1.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    1.3528   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    1.2170   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    1.5047   -3.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    0.7917   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    0.4872    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.6267    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    0.3098    2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.0552    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    1.2154    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    2.3642    1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    0.2188    1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.0091    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973   -1.8264    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.6957    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    0.0498    0.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -0.3072    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -0.5934    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -0.5183    2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -0.1923    3.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -0.9673    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8684   -1.2660    2.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620   -1.0455   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068   -1.5201   -0.4670 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -0.7636   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -0.8382   -2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -0.3960   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -0.1058   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266   -0.6805   -3.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.7313   -2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    3.3028   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    3.7590   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    3.4215   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    1.8129   -3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    1.0666    2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    0.3082    2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.6838    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    0.5111    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -1.4973    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -1.5976    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979   -2.9020    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -1.7210    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -2.7822   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -1.2178   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -0.7483    3.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076   -1.5380    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -0.9171   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191    0.0926   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819   -1.7828   -3.0731 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 10  3  1  0
 28 18  1  0
 31  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 20 46  1  0
 23 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  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      -2.089   4.277   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.275   6.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.645  -0.960   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.927   5.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.955  -0.367   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.512   3.683   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.274   5.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.617   4.731   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.302   0.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.584   3.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.617   3.544   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.983   4.137   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.112   3.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.830   0.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.431   1.589   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.088   3.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.898   0.541   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.713   2.496   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.488   2.496   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.770   1.589   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.370   0.995   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.870  -0.209   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      12.902   1.135   0.000  0.00  0.00          Cl+0
HETATM   24  O   UNK     0       7.802   5.499   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.326   5.639   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.217   4.137   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.556  -0.960   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.538  -1.597   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.298   1.135   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.100   3.165   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.330  -0.209   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   29                                                            
CONECT    6    8   12                                                       
CONECT    7   11   24                                                       
CONECT    8    1    2    6                                                  
CONECT    9    3   14   15                                                  
CONECT   10    4   13   18                                                  
CONECT   11    7   16   19                                                  
CONECT   12    6   13   25                                                  
CONECT   13   10   12   20                                                  
CONECT   14    9   19   22                                                  
CONECT   15    9   16   23                                                  
CONECT   16   11   15   26                                                  
CONECT   17   20   21   27                                                  
CONECT   18   10   21   30                                                  
CONECT   19   11   14   30                                                  
CONECT   20   13   17   29                                                  
CONECT   21   17   18   31                                                  
CONECT   22   14   28   31                                                  
CONECT   23   15                                                            
CONECT   24    7                                                            
CONECT   25   12                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   22                                                            
CONECT   29    5   20                                                       
CONECT   30   18   19                                                       
CONECT   31   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0033342
HETATM    1  C1  UNL     1       3.561   3.133  -1.690  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.186   1.781  -1.575  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.016   1.353  -0.959  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.878   1.217  -1.704  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.892   1.505  -3.066  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.316   0.792  -1.130  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.412   0.487   0.216  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.735   0.627   0.950  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.751   0.310   2.414  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.945   1.055   0.380  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.111   1.215   1.179  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.272   2.364   1.724  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.115   0.219   1.430  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.206  -1.009   1.013  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.397  -1.826   1.452  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.244  -1.696   0.140  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.533   0.050   0.951  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.799  -0.307   0.508  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.664  -0.593   1.541  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.320  -0.518   2.936  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.195  -0.192   3.330  1.00  0.00           O  
HETATM   22  C17 UNL     1      -4.962  -0.967   1.239  1.00  0.00           C  
HETATM   23  O6  UNL     1      -5.868  -1.266   2.248  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.362  -1.045  -0.055  1.00  0.00           C  
HETATM   25 CL1  UNL     1      -7.007  -1.520  -0.467  1.00  0.00          CL  
HETATM   26  C19 UNL     1      -4.521  -0.764  -1.141  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.950  -0.838  -2.528  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.241  -0.396  -0.818  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.445  -0.106  -2.016  1.00  0.00           C  
HETATM   30  O7  UNL     1      -2.827  -0.681  -3.037  1.00  0.00           O  
HETATM   31  O8  UNL     1      -1.335   0.731  -2.105  1.00  0.00           O  
HETATM   32  H1  UNL     1       4.625   3.303  -1.394  1.00  0.00           H  
HETATM   33  H2  UNL     1       2.856   3.759  -1.092  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.526   3.422  -2.779  1.00  0.00           H  
HETATM   35  H4  UNL     1       1.694   1.813  -3.560  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.157   1.067   2.938  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.813   0.308   2.755  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.342  -0.684   2.584  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.992   0.511   2.097  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.627  -1.497   2.488  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.281  -1.598   0.835  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.198  -2.902   1.382  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.248  -1.721   0.631  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.571  -2.782  -0.012  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.164  -1.218  -0.875  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.047  -0.748   3.700  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.808  -1.538   2.075  1.00  0.00           H  
HETATM   48  H17 UNL     1      -6.093  -0.917  -2.443  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.919   0.093  -3.127  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.782  -1.783  -3.073  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   35
CONECT    6    7    7   31
CONECT    7    8   17
CONECT    8    9   10   10
CONECT    9   36   37   38
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   39
CONECT   14   15   16
CONECT   15   40   41   42
CONECT   16   43   44   45
CONECT   17   18
CONECT   18   19   19   28
CONECT   19   20   22
CONECT   20   21   21   46
CONECT   22   23   24   24
CONECT   23   47
CONECT   24   25   26
CONECT   26   27   28   28
CONECT   27   48   49   50
CONECT   28   29
CONECT   29   30   30   31
END

HMDB0033342
     RDKit          3D
Mollicellin E
 50 52  0  0  0  0  0  0  0  0999 V2000
    3.5613    3.1328   -1.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.7810   -1.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    1.3528   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    1.2170   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    1.5047   -3.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    0.7917   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    0.4872    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.6267    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    0.3098    2.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.0552    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    1.2154    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    2.3642    1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    0.2188    1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.0091    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973   -1.8264    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.6957    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    0.0498    0.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -0.3072    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -0.5934    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -0.5183    2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -0.1923    3.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -0.9673    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8684   -1.2660    2.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620   -1.0455   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068   -1.5201   -0.4670 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -0.7636   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -0.8382   -2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406   -0.3960   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -0.1058   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266   -0.6805   -3.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.7313   -2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    3.3028   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    3.7590   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    3.4215   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    1.8129   -3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    1.0666    2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    0.3082    2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -0.6838    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    0.5111    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -1.4973    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -1.5976    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979   -2.9020    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -1.7210    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -2.7822   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -1.2178   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -0.7483    3.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076   -1.5380    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -0.9171   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191    0.0926   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819   -1.7828   -3.0731 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 10  3  1  0
 28 18  1  0
 31  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 20 46  1  0
 23 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₁₉ClO₈

Average Molecular Weight

446.834

Monoisotopic Molecular Weight

446.076845291

IUPAC Name

13-chloro-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-15-carbaldehyde

Traditional Name

mollicellin E

CAS Registry Number

68455-10-7

SMILES

COC1=C(O)C2=C(OC3=C(C=O)C(O)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1C(=O)C=C(C)C

InChI Identifier

InChI=1S/C22H19ClO8/c1-8(2)6-12(25)13-10(4)18-21(17(27)20(13)29-5)31-22(28)14-9(3)15(23)16(26)11(7-24)19(14)30-18/h6-7,26-27H,1-5H3

InChI Key

JTGLZOMMRQOKBM-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
Anisole
Aryl ketone
1,4-dioxepine
Alkyl aryl ether
Dioxepine
Aryl-aldehyde
Aryl chloride
Aryl halide
Benzenoid
Alpha,beta-unsaturated ketone
Acryloyl-group
Vinylogous acid
Enone
Carboxylic acid ester
Lactone
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Organohalogen compound
Organic oxygen compound
Aldehyde
Organochloride
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:68803 )
organic heterotricyclic compound (CHEBI:68803 )
organochlorine compound (CHEBI:68803 )
enone (CHEBI:68803 )
polyphenol (CHEBI:68803 )
aromatic ketone (CHEBI:68803 )
aldehyde (CHEBI:68803 )
depsidones (CHEBI:68803 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033342)
Cell membrane (HMDB: HMDB0033342)

Source

Exogenous

Exogenous (HMDB: HMDB0033342)

Food

Food (HMDB: HMDB0033342)

Endogenous

Plant

Plant (HMDB: HMDB0033342)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033342)

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	0.0058 g/L	ALOGPS
logP	4	ALOGPS
logP	5.78	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	5.82	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.95 m³·mol⁻¹	ChemAxon
Polarizability	43.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	203.854	30932474
DeepCCS	[M-H]-	201.458	30932474
DeepCCS	[M-2H]-	234.342	30932474
DeepCCS	[M+Na]+	209.766	30932474
AllCCS	[M+H]+	197.8	32859911
AllCCS	[M+H-H2O]+	195.5	32859911
AllCCS	[M+NH4]+	199.9	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	196.4	32859911
AllCCS	[M+Na-2H]-	195.9	32859911
AllCCS	[M+HCOO]-	195.5	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.	8.53 minutes	32390414
Predicted by Siyang on May 30, 2022	17.0433 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2905.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	380.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	194.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	200.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	123.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	855.4 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	975.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1458.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	638.9 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	1808.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	519.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	593.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	403.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	340.8 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	79.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mollicellin E	COC1=C(O)C2=C(OC3=C(C=O)C(O)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1C(=O)C=C(C)C	5210.7	Standard polar	33892256
Mollicellin E	COC1=C(O)C2=C(OC3=C(C=O)C(O)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1C(=O)C=C(C)C	3128.5	Standard non polar	33892256
Mollicellin E	COC1=C(O)C2=C(OC3=C(C=O)C(O)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1C(=O)C=C(C)C	3314.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mollicellin E,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C2=C(OC3=C(C=O)C(O)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1C(=O)C=C(C)C	3321.0	Semi standard non polar	33892256
Mollicellin E,1TMS,isomer #2	COC1=C(O)C2=C(OC3=C(C=O)C(O[Si](C)(C)C)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1C(=O)C=C(C)C	3327.9	Semi standard non polar	33892256
Mollicellin E,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C2=C(OC3=C(C=O)C(O[Si](C)(C)C)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1C(=O)C=C(C)C	3283.0	Semi standard non polar	33892256
Mollicellin E,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C2=C(OC3=C(C=O)C(O)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1C(=O)C=C(C)C	3539.4	Semi standard non polar	33892256
Mollicellin E,1TBDMS,isomer #2	COC1=C(O)C2=C(OC3=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1C(=O)C=C(C)C	3569.4	Semi standard non polar	33892256
Mollicellin E,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C2=C(OC3=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1C(=O)C=C(C)C	3749.7	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 E GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-1415900000-ea2bdb044bb2f1a08d1f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mollicellin E GC-MS (2 TMS) - 70eV, Positive	splash10-0a6r-2070090000-2a988d39ce3e70ba25b3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mollicellin E 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 E 10V, Positive-QTOF	splash10-0002-1001900000-fd4a6f406f35c3c3801f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin E 20V, Positive-QTOF	splash10-000w-7134900000-bc5c672574beaed49fe0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin E 40V, Positive-QTOF	splash10-029t-9831000000-362ed51b0a33a6fae288	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin E 10V, Negative-QTOF	splash10-0002-1100900000-d4b9858562e2ac770ebb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin E 20V, Negative-QTOF	splash10-05mk-4221900000-efd0c1d26de80cad45a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin E 40V, Negative-QTOF	splash10-0ac3-5910000000-477e730e33d69703e87e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin E 10V, Negative-QTOF	splash10-0002-0002900000-c6ff98f88741a74c4a3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin E 20V, Negative-QTOF	splash10-01pk-0009300000-914c33ba711aae734d9c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin E 40V, Negative-QTOF	splash10-0w34-2139100000-034eafdf15b25559fe13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin E 10V, Positive-QTOF	splash10-0a4j-0001900000-ab41186e4631a24589c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin E 20V, Positive-QTOF	splash10-0005-0006900000-c8f9ab2fc3f2483f0191	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin E 40V, Positive-QTOF	splash10-02fx-2009200000-c1be572ba16c6f569433	2021-09-24	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

FDB011370

KNApSAcK ID

C00048002

Chemspider ID

45523

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50201

PDB ID

Not Available

ChEBI ID

68803

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 E → 13-chloro-7,14-dihydroxy-15-(hydroxymethyl)-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one	details

Showing metabocard for Mollicellin E (HMDB0033342)

MOL for HMDB0033342 (Mollicellin E)

3D MOL for HMDB0033342 (Mollicellin E)

3D SDF for HMDB0033342 (Mollicellin E)

3D-SDF for HMDB0033342 (Mollicellin E)

PDB for HMDB0033342 (Mollicellin E)

3D PDB for HMDB0033342 (Mollicellin E)

SMILES for HMDB0033342 (Mollicellin E)

INCHI for HMDB0033342 (Mollicellin E)

Structure for HMDB0033342 (Mollicellin E)

3D Structure for HMDB0033342 (Mollicellin E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions