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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:03:15 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033338

Secondary Accession Numbers

HMDB33338

Metabolite Identification

Common Name

Mollicellin F

Description

Mollicellin F belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Mollicellin F 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 F.

Structure

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


  Mrv0541 05061307042D          

 30 33  0  0  0  0            999 V2000
    8.5079    0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    3.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    2.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465    3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    2.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8308    1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5905    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6345    1.3412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    3.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1538    2.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -0.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -0.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    2.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    0.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 12  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22 13  1  0  0  0  0
 23  6  2  0  0  0  0
 24 10  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 20  2  0  0  0  0
 28 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0033338
     RDKit          3D
Mollicellin F
 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.5731   -1.9916   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -0.8572   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.2278   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484    0.8625    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    1.2882    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    2.3894    1.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    0.6303    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -0.4607   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.1588   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -2.3623   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.3405   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    0.3994    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -0.5780    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174    1.4995   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362    1.0146    0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    1.6801    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.7974    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    2.9030    0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    0.7391    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    1.0596    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    2.3091    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    0.1020    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    0.4056    0.4285 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -1.0867   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224   -1.9470   -0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -1.3487   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -2.5640   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -3.4419   -1.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -0.4305   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -0.8393   -0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -2.9740   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -1.8320   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -1.8870   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    2.8392    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    0.4204   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090   -0.9977   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -1.1734    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9942   -0.0751    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9480   -1.2854    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7856    1.7215   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7175    1.2034    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    2.4368    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    2.4572    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    2.0913    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.1784    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -2.8038   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -2.7646   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 26 29  2  0
 29 30  1  0
  8  2  1  0
 29 19  1  0
 30  3  1  0
 15  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 25 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061307042D          

 30 33  0  0  0  0            999 V2000
    8.5079    0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    3.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    2.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465    3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    2.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8308    1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5905    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6345    1.3412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    3.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1538    2.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199   -0.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -0.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    2.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    0.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 12  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22 13  1  0  0  0  0
 23  6  2  0  0  0  0
 24 10  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 20  2  0  0  0  0
 28 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033338

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2C(OC3=C(OC2=O)C(O)=C2OC(C)(C)CC(=O)C2=C3C)=C(C=O)C(O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H17ClO8/c1-7-12-17(9(6-23)14(25)13(7)22)28-16-8(2)11-10(24)5-21(3,4)30-18(11)15(26)19(16)29-20(12)27/h6,25-26H,5H2,1-4H3

> <INCHI_KEY>
BUWVABSQGVRXOI-UHFFFAOYSA-N

> <FORMULA>
C21H17ClO8

> <MOLECULAR_WEIGHT>
432.808

> <EXACT_MASS>
432.061195227

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.238515584562556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3,5,7,12,18-hexaene-4-carbaldehyde

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
5.033451457

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.031548429765245

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.820577856460626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9264539980197055

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
107.53999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3,5,7,12,18-hexaene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033338
     RDKit          3D
Mollicellin F
 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.5731   -1.9916   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -0.8572   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.2278   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484    0.8625    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    1.2882    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    2.3894    1.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    0.6303    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -0.4607   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.1588   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -2.3623   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.3405   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    0.3994    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -0.5780    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174    1.4995   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362    1.0146    0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    1.6801    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.7974    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    2.9030    0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    0.7391    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    1.0596    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    2.3091    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    0.1020    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    0.4056    0.4285 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -1.0867   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224   -1.9470   -0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -1.3487   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -2.5640   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -3.4419   -1.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -0.4305   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -0.8393   -0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -2.9740   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -1.8320   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -1.8870   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    2.8392    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    0.4204   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090   -0.9977   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -1.1734    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9942   -0.0751    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9480   -1.2854    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7856    1.7215   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7175    1.2034    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    2.4368    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    2.4572    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    2.0913    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.1784    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -2.8038   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -2.7646   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 26 29  2  0
 29 30  1  0
  8  2  1  0
 29 19  1  0
 30  3  1  0
 15  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 25 46  1  0
 27 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      15.881   0.253   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.750   5.837   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.751   3.138   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.467   1.292   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.444   4.164   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.087   6.146   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.433   1.726   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.515   4.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.535   4.673   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.879   4.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.080   3.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.933   2.075   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.484   2.852   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.036   4.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.045   1.271   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.716   3.350   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.484   3.548   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.845   2.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.481   1.828   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.061   0.805   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.209   2.642   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      17.984   2.504   0.000  0.00  0.00          Cl+0
HETATM   23  O   UNK     0      12.587   6.494   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.114   6.244   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.087   5.450   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.810  -0.251   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.826  -0.531   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.052   4.115   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.524   0.696   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.409   1.678   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   21                                                            
CONECT    4   21                                                            
CONECT    5   10   21                                                       
CONECT    6    9   23                                                       
CONECT    7    1   12   13                                                  
CONECT    8    2   11   16                                                  
CONECT    9    6   14   17                                                  
CONECT   10    5   11   24                                                  
CONECT   11    8   10   18                                                  
CONECT   12    7   17   20                                                  
CONECT   13    7   14   22                                                  
CONECT   14    9   13   25                                                  
CONECT   15   18   19   26                                                  
CONECT   16    8   19   28                                                  
CONECT   17    9   12   28                                                  
CONECT   18   11   15   30                                                  
CONECT   19   15   16   29                                                  
CONECT   20   12   27   29                                                  
CONECT   21    3    4    5   30                                             
CONECT   22   13                                                            
CONECT   23    6                                                            
CONECT   24   10                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   20                                                            
CONECT   28   16   17                                                       
CONECT   29   19   20                                                       
CONECT   30   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0033338
HETATM    1  C1  UNL     1      -0.573  -1.992  -1.550  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.751  -0.857  -0.620  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.364  -0.228  -0.108  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.148   0.862   0.709  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.146   1.288   0.994  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.314   2.389   1.821  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.234   0.630   0.465  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.045  -0.461  -0.355  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.223  -1.159  -0.881  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.146  -2.362  -1.125  1.00  0.00           O  
HETATM   11  C9  UNL     1      -4.440  -0.341  -1.082  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.680   0.399   0.219  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.312  -0.578   1.182  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.717   1.499  -0.020  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.536   1.015   0.718  1.00  0.00           O  
HETATM   16  O4  UNL     1       1.100   1.680   1.353  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.433   1.797   0.898  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.978   2.903   0.925  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.296   0.739   0.377  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.616   1.060   0.615  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.053   2.309   1.278  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.514   0.102   0.179  1.00  0.00           C  
HETATM   23 CL1  UNL     1       7.233   0.406   0.429  1.00  0.00          CL  
HETATM   24  C18 UNL     1       5.144  -1.087  -0.445  1.00  0.00           C  
HETATM   25  O6  UNL     1       6.122  -1.947  -0.827  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.818  -1.349  -0.652  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.327  -2.564  -1.269  1.00  0.00           C  
HETATM   28  O7  UNL     1       4.122  -3.442  -1.653  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.878  -0.430  -0.241  1.00  0.00           C  
HETATM   30  O8  UNL     1       1.574  -0.839  -0.528  1.00  0.00           O  
HETATM   31  H1  UNL     1      -0.509  -2.974  -1.111  1.00  0.00           H  
HETATM   32  H2  UNL     1       0.359  -1.832  -2.172  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.377  -1.887  -2.342  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.490   2.839   2.185  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.285   0.420  -1.876  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.309  -0.998  -1.285  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.593  -1.173   1.745  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.994  -0.075   1.911  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.948  -1.285   0.598  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.786   1.721  -1.105  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.718   1.203   0.340  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.431   2.437   0.489  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.700   2.457   2.313  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.148   2.091   1.539  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.207   3.178   0.648  1.00  0.00           H  
HETATM   46  H16 UNL     1       6.150  -2.804  -1.261  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.273  -2.765  -1.421  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    8
CONECT    3    4   30
CONECT    4    5    5   16
CONECT    5    6    7
CONECT    6   34
CONECT    7    8    8   15
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   35   36
CONECT   12   13   14   15
CONECT   13   37   38   39
CONECT   14   40   41   42
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   29
CONECT   20   21   22
CONECT   21   43   44   45
CONECT   22   23   24   24
CONECT   24   25   26
CONECT   25   46
CONECT   26   27   29   29
CONECT   27   28   28   47
CONECT   29   30
END

HMDB0033338
     RDKit          3D
Mollicellin F
 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.5731   -1.9916   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -0.8572   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.2278   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484    0.8625    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    1.2882    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    2.3894    1.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    0.6303    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -0.4607   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.1588   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -2.3623   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.3405   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    0.3994    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -0.5780    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174    1.4995   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362    1.0146    0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    1.6801    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.7974    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    2.9030    0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    0.7391    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    1.0596    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    2.3091    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    0.1020    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    0.4056    0.4285 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -1.0867   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224   -1.9470   -0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -1.3487   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -2.5640   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -3.4419   -1.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -0.4305   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -0.8393   -0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -2.9740   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -1.8320   -2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -1.8870   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    2.8392    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    0.4204   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090   -0.9977   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -1.1734    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9942   -0.0751    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9480   -1.2854    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7856    1.7215   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7175    1.2034    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4311    2.4368    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    2.4572    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    2.0913    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.1784    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -2.8038   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -2.7646   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 26 29  2  0
 29 30  1  0
  8  2  1  0
 29 19  1  0
 30  3  1  0
 15  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 25 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pentanoic acid, 4-oxo-, strontium salt	HMDB

Chemical Formula

C₂₁H₁₇ClO₈

Average Molecular Weight

432.808

Monoisotopic Molecular Weight

432.061195227

IUPAC Name

6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3,5,7,12,18-hexaene-4-carbaldehyde

Traditional Name

6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3,5,7,12,18-hexaene-4-carbaldehyde

CAS Registry Number

68455-12-9

SMILES

CC1=C2C(OC3=C(OC2=O)C(O)=C2OC(C)(C)CC(=O)C2=C3C)=C(C=O)C(O)=C1Cl

InChI Identifier

InChI=1S/C21H17ClO8/c1-7-12-17(9(6-23)14(25)13(7)22)28-16-8(2)11-10(24)5-21(3,4)30-18(11)15(26)19(16)29-20(12)27/h6,25-26H,5H2,1-4H3

InChI Key

BUWVABSQGVRXOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Chromone
Diaryl ether
Aryl alkyl ketone
Aryl ketone
1,4-dioxepine
Alkyl aryl ether
Aryl-aldehyde
Dioxepine
Aryl chloride
Aryl halide
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Ether
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organohalogen compound
Organochloride
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotetracyclic compound (CHEBI:68721 )
organochlorine compound (CHEBI:68721 )
polyphenol (CHEBI:68721 )
aldehyde (CHEBI:68721 )
depsidones (CHEBI:68721 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033338)

Cellular substructure

Membrane (HMDB: HMDB0033338)

Source

Exogenous

Food

Food (HMDB: HMDB0033338)

Not Available

Nutrient (HMDB: HMDB0033338)

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	0.016 g/L	ALOGPS
logP	3.84	ALOGPS
logP	5.03	ChemAxon
logS	-4.4	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	1	ChemAxon
Refractivity	107.54 m³·mol⁻¹	ChemAxon
Polarizability	42.24 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	195.148	30932474
DeepCCS	[M-H]-	192.767	30932474
DeepCCS	[M-2H]-	226.224	30932474
DeepCCS	[M+Na]+	201.436	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	191.3	32859911
AllCCS	[M+NH4]+	196.0	32859911
AllCCS	[M+Na]+	196.6	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	194.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mollicellin F	CC1=C2C(OC3=C(OC2=O)C(O)=C2OC(C)(C)CC(=O)C2=C3C)=C(C=O)C(O)=C1Cl	4694.1	Standard polar	33892256
Mollicellin F	CC1=C2C(OC3=C(OC2=O)C(O)=C2OC(C)(C)CC(=O)C2=C3C)=C(C=O)C(O)=C1Cl	3239.1	Standard non polar	33892256
Mollicellin F	CC1=C2C(OC3=C(OC2=O)C(O)=C2OC(C)(C)CC(=O)C2=C3C)=C(C=O)C(O)=C1Cl	3318.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mollicellin F,1TMS,isomer #1	CC1=C(Cl)C(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C(C)=C2C(=O)CC(C)(C)OC2=C1O[Si](C)(C)C	3297.3	Semi standard non polar	33892256
Mollicellin F,1TMS,isomer #2	CC1=C2OC3=C(C=O)C(O[Si](C)(C)C)=C(Cl)C(C)=C3C(=O)OC2=C(O)C2=C1C(=O)CC(C)(C)O2	3297.7	Semi standard non polar	33892256
Mollicellin F,2TMS,isomer #1	CC1=C(Cl)C(O[Si](C)(C)C)=C(C=O)C2=C1C(=O)OC1=C(O2)C(C)=C2C(=O)CC(C)(C)OC2=C1O[Si](C)(C)C	3258.4	Semi standard non polar	33892256
Mollicellin F,1TBDMS,isomer #1	CC1=C(Cl)C(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C(C)=C2C(=O)CC(C)(C)OC2=C1O[Si](C)(C)C(C)(C)C	3530.6	Semi standard non polar	33892256
Mollicellin F,1TBDMS,isomer #2	CC1=C2OC3=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C(Cl)C(C)=C3C(=O)OC2=C(O)C2=C1C(=O)CC(C)(C)O2	3540.8	Semi standard non polar	33892256
Mollicellin F,2TBDMS,isomer #1	CC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=C(C=O)C2=C1C(=O)OC1=C(O2)C(C)=C2C(=O)CC(C)(C)OC2=C1O[Si](C)(C)C(C)(C)C	3735.3	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 F GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-0272900000-8bde5400d8f7549baeb8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mollicellin F GC-MS (2 TMS) - 70eV, Positive	splash10-08fu-2263290000-da85a5501747eca4b50a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mollicellin F 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 F 10V, Positive-QTOF	splash10-001i-0002900000-d8fdc822d6ed5d0fac54	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin F 20V, Positive-QTOF	splash10-00lr-2248900000-71d5562321f833d7d1df	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin F 40V, Positive-QTOF	splash10-07bb-9821000000-867dd505d919f3081b7e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin F 10V, Negative-QTOF	splash10-001i-0100900000-cb87b0d8639d51fcb9f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin F 20V, Negative-QTOF	splash10-0f89-0333900000-641eb82106b134f0fa53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin F 40V, Negative-QTOF	splash10-0a6r-9710000000-091507a23cbb8805f933	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin F 10V, Negative-QTOF	splash10-001i-0000900000-6c62e6c46797ddea0db6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin F 20V, Negative-QTOF	splash10-001i-0002900000-48bd83fe01fb96b4af57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin F 40V, Negative-QTOF	splash10-0iki-2297100000-7d230b69012f483271c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin F 10V, Positive-QTOF	splash10-001i-0000900000-79c2d1b5dd64b5becf89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin F 20V, Positive-QTOF	splash10-003r-0009800000-3a57a0edc51c3db98b64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mollicellin F 40V, Positive-QTOF	splash10-03fr-2019100000-bc6ad363f4c7f9c1fd23	2021-09-22	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

FDB011366

KNApSAcK ID

C00048003

Chemspider ID

134713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119490

PDB ID

Not Available

ChEBI ID

68721

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Mollicellin F (HMDB0033338)

MOL for HMDB0033338 (Mollicellin F)

3D MOL for HMDB0033338 (Mollicellin F)

3D SDF for HMDB0033338 (Mollicellin F)

3D-SDF for HMDB0033338 (Mollicellin F)

PDB for HMDB0033338 (Mollicellin F)

3D PDB for HMDB0033338 (Mollicellin F)

SMILES for HMDB0033338 (Mollicellin F)

INCHI for HMDB0033338 (Mollicellin F)

Structure for HMDB0033338 (Mollicellin F)

3D Structure for HMDB0033338 (Mollicellin F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra