Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:03:34 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033343

Secondary Accession Numbers

HMDB33343

Metabolite Identification

Common Name

Mollicellin D

Description

Mollicellin D 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). Based on a literature review very few articles have been published on Mollicellin D.

Structure

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


  Mrv0541 05061307042D          

 28 30  0  0  0  0            999 V2000
    7.4228    2.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440    1.5514    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
    0.8390    3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509    1.8694    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
    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
    7.2393    2.1125    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
    1.0226    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
    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
    0.4178    2.1873    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
    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
   -0.3705    2.4305    0.0000 Cl  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
    5.4790    0.8219    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
    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
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  2  0  0  0  0
 18 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  8  1  0  0  0  0
 24 14  1  0  0  0  0
 25 18  1  0  0  0  0
 26 21  2  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 28 19  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

HMDB0033343
     RDKit          3D
Mollicellin D
 49 51  0  0  0  0  0  0  0  0999 V2000
   -6.0681    1.2416    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599    0.2727    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901   -0.4701    1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032    0.1049   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -0.6445   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -0.9089   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -2.0310   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -3.2418   -0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -2.1352   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -1.0074   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    0.1703   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.2252   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    1.5659   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    1.4328   -0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    1.7614   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    2.8933   -1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.9116   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.6421   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    3.0059   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    0.9341    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    1.7570    0.1696 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -0.3325    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840   -0.9910    1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -1.0119    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -2.3394    1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -3.2277    0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -0.3866    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.2050    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8830    1.2211   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156    1.1401    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    2.2900    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -0.7857    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    0.1861    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -1.3376    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    0.8024   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -0.2853   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -1.6526   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -3.2745   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -3.0564    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    1.5058   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    2.2345   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    2.0179   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    3.2120   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    3.8253   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    3.1203   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   -0.4672    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -2.4338    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -2.7938    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654   -3.4543    1.1663 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  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 12  6  1  0
 27 17  1  0
 28 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
M  END


  Mrv0541 05061307042D          

 28 30  0  0  0  0            999 V2000
    7.4228    2.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440    1.5514    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
    0.8390    3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509    1.8694    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
    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
    7.2393    2.1125    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
    1.0226    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
    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
    0.4178    2.1873    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
    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
   -0.3705    2.4305    0.0000 Cl  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
    5.4790    0.8219    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
    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
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  2  0  0  0  0
 18 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  8  1  0  0  0  0
 24 14  1  0  0  0  0
 25 18  1  0  0  0  0
 26 21  2  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 28 19  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033343

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(C)C2=C(OC3=C(C(C)=C(Cl)C(O)=C3CO)C(=O)O2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClO6/c1-9(2)5-6-12-10(3)19-15(7-14(12)24)27-20-13(8-23)18(25)17(22)11(4)16(20)21(26)28-19/h5,7,23-25H,6,8H2,1-4H3

> <INCHI_KEY>
AINFZKIGIQBKDM-UHFFFAOYSA-N

> <FORMULA>
C21H21ClO6

> <MOLECULAR_WEIGHT>
404.841

> <EXACT_MASS>
404.102666111

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.015017793130625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-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

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.946696639333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.05263696490238

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1500775703667765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.208376831682645

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
107.95139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-chloro-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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033343
     RDKit          3D
Mollicellin D
 49 51  0  0  0  0  0  0  0  0999 V2000
   -6.0681    1.2416    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599    0.2727    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901   -0.4701    1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032    0.1049   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -0.6445   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -0.9089   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -2.0310   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -3.2418   -0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -2.1352   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -1.0074   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    0.1703   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.2252   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    1.5659   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    1.4328   -0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    1.7614   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    2.8933   -1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.9116   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.6421   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    3.0059   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    0.9341    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    1.7570    0.1696 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -0.3325    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840   -0.9910    1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -1.0119    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -2.3394    1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -3.2277    0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -0.3866    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.2050    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8830    1.2211   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156    1.1401    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    2.2900    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -0.7857    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    0.1861    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -1.3376    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    0.8024   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -0.2853   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -1.6526   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -3.2745   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -3.0564    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    1.5058   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    2.2345   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    2.0179   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    3.2120   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    3.8253   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    3.1203   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   -0.4672    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -2.4338    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -2.7938    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654   -3.4543    1.1663 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  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 12  6  1  0
 27 17  1  0
 28 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  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      13.856   5.445   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.642   2.896   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.655   6.632   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.566   6.632   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   3.490   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       7.627   2.128   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.937   0.626   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.513   3.943   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.312   5.131   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       9.441   4.083   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.594   2.128   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.099   2.582   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.498   3.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.380   4.677   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.780   4.083   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.123   2.582   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 Cl   UNK     0      -0.692   4.537   0.000  0.00  0.00          Cl+0
HETATM   23  O   UNK     0       4.409   0.172   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      -0.006   1.534   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.672   7.268   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.111   2.507   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.881   5.881   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5    6    9                                                       
CONECT    6    5   12                                                       
CONECT    7   14   15                                                       
CONECT    8   13   23                                                       
CONECT    9    1    2    5                                                  
CONECT   10    3   12   19                                                  
CONECT   11    4   16   17                                                  
CONECT   12    6   10   14                                                  
CONECT   13    8   18   20                                                  
CONECT   14    7   12   24                                                  
CONECT   15    7   19   27                                                  
CONECT   16   11   20   21                                                  
CONECT   17   11   18   22                                                  
CONECT   18   13   17   25                                                  
CONECT   19   10   15   28                                                  
CONECT   20   13   16   27                                                  
CONECT   21   16   26   28                                                  
CONECT   22   17                                                            
CONECT   23    8                                                            
CONECT   24   14                                                            
CONECT   25   18                                                            
CONECT   26   21                                                            
CONECT   27   15   20                                                       
CONECT   28   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0033343
HETATM    1  C1  UNL     1      -6.068   1.242   0.711  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.960   0.273   0.411  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.390  -0.470   1.592  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.603   0.105  -0.777  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.643  -0.645  -1.575  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.314  -0.909  -1.058  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.764  -2.031  -0.594  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.445  -3.242  -0.555  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.435  -2.135  -0.101  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.373  -1.007  -0.091  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.184   0.170  -0.563  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.468   0.225  -1.027  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.005   1.566  -1.461  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.435   1.433  -0.629  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.776   1.761  -0.630  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.023   2.893  -1.051  1.00  0.00           O  
HETATM   17  C14 UNL     1       2.870   0.912  -0.181  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.063   1.642  -0.248  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.148   3.006  -0.748  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.170   0.934   0.215  1.00  0.00           C  
HETATM   21 CL1  UNL     1       6.724   1.757   0.170  1.00  0.00          CL  
HETATM   22  C18 UNL     1       5.153  -0.333   0.692  1.00  0.00           C  
HETATM   23  O4  UNL     1       6.284  -0.991   1.130  1.00  0.00           O  
HETATM   24  C19 UNL     1       3.938  -1.012   0.733  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.950  -2.339   1.373  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.761  -3.228   0.584  1.00  0.00           O  
HETATM   27  C21 UNL     1       2.815  -0.387   0.296  1.00  0.00           C  
HETATM   28  O6  UNL     1       1.650  -1.205   0.397  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.883   1.221  -0.020  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.516   1.140   1.703  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.669   2.290   0.638  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.374  -0.786   1.443  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.445   0.186   2.492  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.079  -1.338   1.839  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.217   0.802  -1.504  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.561  -0.285  -2.657  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.190  -1.653  -1.773  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.391  -3.275  -0.874  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.036  -3.056   0.257  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.704   1.506  -2.295  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.178   2.235  -1.729  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.484   2.018  -0.522  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.292   3.212  -0.746  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.850   3.825  -0.105  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.012   3.120  -1.846  1.00  0.00           H  
HETATM   46  H18 UNL     1       7.167  -0.467   1.015  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.082  -2.434   2.422  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.901  -2.794   1.089  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.565  -3.454   1.166  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   38
CONECT    9   10   10   39
CONECT   10   11   28
CONECT   11   12   12   14
CONECT   12   13
CONECT   13   40   41   42
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   27
CONECT   18   19   20
CONECT   19   43   44   45
CONECT   20   21   22   22
CONECT   22   23   24
CONECT   23   46
CONECT   24   25   27   27
CONECT   25   26   47   48
CONECT   26   49
CONECT   27   28
END

HMDB0033343
     RDKit          3D
Mollicellin D
 49 51  0  0  0  0  0  0  0  0999 V2000
   -6.0681    1.2416    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599    0.2727    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901   -0.4701    1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032    0.1049   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -0.6445   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -0.9089   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -2.0310   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -3.2418   -0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -2.1352   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -1.0074   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    0.1703   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.2252   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    1.5659   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    1.4328   -0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    1.7614   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    2.8933   -1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.9116   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.6421   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    3.0059   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    0.9341    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    1.7570    0.1696 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -0.3325    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840   -0.9910    1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -1.0119    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -2.3394    1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -3.2277    0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -0.3866    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.2050    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8830    1.2211   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5156    1.1401    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6685    2.2900    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -0.7857    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    0.1861    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -1.3376    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    0.8024   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -0.2853   -2.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -1.6526   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -3.2745   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -3.0564    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    1.5058   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    2.2345   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    2.0179   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    3.2120   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    3.8253   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    3.1203   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   -0.4672    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -2.4338    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -2.7938    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654   -3.4543    1.1663 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  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 12  6  1  0
 27 17  1  0
 28 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁ClO₆

Average Molecular Weight

404.841

Monoisotopic Molecular Weight

404.102666111

IUPAC Name

13-chloro-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

Traditional Name

13-chloro-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

CAS Registry Number

68455-11-8

SMILES

CC(C)=CCC1=C(C)C2=C(OC3=C(C(C)=C(Cl)C(O)=C3CO)C(=O)O2)C=C1O

InChI Identifier

InChI=1S/C21H21ClO6/c1-9(2)5-6-12-10(3)19-15(7-14(12)24)27-20-13(8-23)18(25)17(22)11(4)16(20)21(26)28-19/h5,7,23-25H,6,8H2,1-4H3

InChI Key

AINFZKIGIQBKDM-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 chloride
Aryl halide
Benzenoid
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organochloride
Organohalogen compound
Alcohol
Aromatic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033343)
Cell membrane (HMDB: HMDB0033343)

Source

Exogenous

Exogenous (HMDB: HMDB0033343)

Food

Food (HMDB: HMDB0033343)

Endogenous

Plant

Plant (HMDB: HMDB0033343)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033343)

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	0.0073 g/L	ALOGPS
logP	3.99	ALOGPS
logP	4.95	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.95 m³·mol⁻¹	ChemAxon
Polarizability	42.02 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	193.875	30932474
DeepCCS	[M-H]-	191.517	30932474
DeepCCS	[M-2H]-	225.197	30932474
DeepCCS	[M+Na]+	200.425	30932474
AllCCS	[M+H]+	191.3	32859911
AllCCS	[M+H-H2O]+	188.7	32859911
AllCCS	[M+NH4]+	193.7	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	190.7	32859911
AllCCS	[M+Na-2H]-	190.1	32859911
AllCCS	[M+HCOO]-	189.6	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.	8.83 minutes	32390414
Predicted by Siyang on May 30, 2022	15.4513 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.91 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2646.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	323.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	137.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	787.9 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	705.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1329.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	630.6 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	1655.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	477.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	463.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	251.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	212.1 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	13.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mollicellin D	CC(C)=CCC1=C(C)C2=C(OC3=C(C(C)=C(Cl)C(O)=C3CO)C(=O)O2)C=C1O	4876.6	Standard polar	33892256
Mollicellin D	CC(C)=CCC1=C(C)C2=C(OC3=C(C(C)=C(Cl)C(O)=C3CO)C(=O)O2)C=C1O	3124.4	Standard non polar	33892256
Mollicellin D	CC(C)=CCC1=C(C)C2=C(OC3=C(C(C)=C(Cl)C(O)=C3CO)C(=O)O2)C=C1O	3452.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mollicellin D,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=C(CO)C(O[Si](C)(C)C)=C(Cl)C(C)=C3C(=O)OC2=C1C	3127.8	Semi standard non polar	33892256
Mollicellin D,1TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=C(CO[Si](C)(C)C)C(O)=C(Cl)C(C)=C3C(=O)OC2=C1C	3180.5	Semi standard non polar	33892256
Mollicellin D,1TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(CO)C(O)=C(Cl)C(C)=C3C(=O)OC2=C1C	3143.5	Semi standard non polar	33892256
Mollicellin D,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(CO)C(O[Si](C)(C)C)=C(Cl)C(C)=C3C(=O)OC2=C1C	3102.8	Semi standard non polar	33892256
Mollicellin D,2TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(Cl)C(C)=C3C(=O)OC2=C1C	3148.6	Semi standard non polar	33892256
Mollicellin D,2TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(CO[Si](C)(C)C)C(O)=C(Cl)C(C)=C3C(=O)OC2=C1C	3176.2	Semi standard non polar	33892256
Mollicellin D,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(Cl)C(C)=C3C(=O)OC2=C1C	3159.5	Semi standard non polar	33892256
Mollicellin D,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=C(CO)C(O[Si](C)(C)C(C)(C)C)=C(Cl)C(C)=C3C(=O)OC2=C1C	3359.6	Semi standard non polar	33892256
Mollicellin D,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=C(CO[Si](C)(C)C(C)(C)C)C(O)=C(Cl)C(C)=C3C(=O)OC2=C1C	3411.9	Semi standard non polar	33892256
Mollicellin D,1TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(CO)C(O)=C(Cl)C(C)=C3C(=O)OC2=C1C	3367.6	Semi standard non polar	33892256
Mollicellin D,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(CO)C(O[Si](C)(C)C(C)(C)C)=C(Cl)C(C)=C3C(=O)OC2=C1C	3574.5	Semi standard non polar	33892256
Mollicellin D,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(Cl)C(C)=C3C(=O)OC2=C1C	3622.7	Semi standard non polar	33892256
Mollicellin D,2TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(CO[Si](C)(C)C(C)(C)C)C(O)=C(Cl)C(C)=C3C(=O)OC2=C1C	3637.4	Semi standard non polar	33892256
Mollicellin D,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(Cl)C(C)=C3C(=O)OC2=C1C	3831.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mollicellin D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-1309000000-ccdf53e5777b3fbae092	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mollicellin D GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-3005059000-dd9364e5ad7b35b04310	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mollicellin D 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 D 10V, Positive-QTOF	splash10-0a4r-0409500000-a56997ca6034377c2bd5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin D 20V, Positive-QTOF	splash10-00ks-1209100000-bc210e2306b7f57c527e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin D 40V, Positive-QTOF	splash10-014j-1910000000-4ce87081eafa0e09d5e9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin D 10V, Negative-QTOF	splash10-0udi-0204900000-18f84c354b0664aa9333	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin D 20V, Negative-QTOF	splash10-00di-0209200000-eb289223a2b313389b73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin D 40V, Negative-QTOF	splash10-001u-1901000000-4cd6a9cc972d12b9f515	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin D 10V, Negative-QTOF	splash10-0udi-0000900000-918a76682628b313cd7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin D 20V, Negative-QTOF	splash10-0fk9-0009200000-23b18cd30e4a96bed925	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin D 40V, Negative-QTOF	splash10-0kx0-3039100000-357bd24cb6bbcab2c0b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin D 10V, Positive-QTOF	splash10-0a4r-0009600000-8d15adc56a42f43688e7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin D 20V, Positive-QTOF	splash10-005j-0009100000-9fc7b64e9925ae49e280	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin D 40V, Positive-QTOF	splash10-00mk-3129000000-b6999e6254f2715548e9	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

FDB011371

KNApSAcK ID

Not Available

Chemspider ID

134712

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

152840

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.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Mollicellin D → {[13-chloro-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-hexaen-15-yl]methoxy}sulfonic acid	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 D → 6-{[13-chloro-14-hydroxy-15-(hydroxymethyl)-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 D → 6-{[13-chloro-5-hydroxy-15-(hydroxymethyl)-7,12-dimethyl-6-(3-methylbut-2-en-1-yl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Alcohol dehydrogenase class 4 mu/sigma chain

General function:: Involved in zinc ion binding
Specific function:: Could function in retinol oxidation for the synthesis of retinoic acid, a hormone important for cellular differentiation. Medium-chain (octanol) and aromatic (m-nitrobenzaldehyde) compounds are the best substrates. Ethanol is not a good substrate but at the high ethanol concentrations reached in the digestive tract, it plays a role in the ethanol oxidation and contributes to the first pass ethanol metabolism.
Gene Name:: ADH7
Uniprot ID:: P40394
Molecular weight:: 41480.985

Reactions

Mollicellin D → 13-chloro-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(15),3(8),4,6,11,13-hexaene-15-carbaldehyde	details

Showing metabocard for Mollicellin D (HMDB0033343)

MOL for HMDB0033343 (Mollicellin D)

3D MOL for HMDB0033343 (Mollicellin D)

3D SDF for HMDB0033343 (Mollicellin D)

3D-SDF for HMDB0033343 (Mollicellin D)

PDB for HMDB0033343 (Mollicellin D)

3D PDB for HMDB0033343 (Mollicellin D)

SMILES for HMDB0033343 (Mollicellin D)

INCHI for HMDB0033343 (Mollicellin D)

Structure for HMDB0033343 (Mollicellin D)

3D Structure for HMDB0033343 (Mollicellin D)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions