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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:53:22 UTC

Update Date

2022-03-07 02:54:40 UTC

HMDB ID

HMDB0035865

Secondary Accession Numbers

HMDB35865

Metabolite Identification

Common Name

Melledonal A

Description

Melledonal A belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Based on a literature review a small amount of articles have been published on Melledonal A.

Structure

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


  Mrv0541 05061308452D          

 31 34  0  0  0  0            999 V2000
   -1.2154   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    2.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -1.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22  7  1  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 15  1  0  0  0  0
 31 19  1  0  0  0  0
M  END

HMDB0035865
     RDKit          3D
Melledonal A
 59 62  0  0  0  0  0  0  0  0999 V2000
   -5.2487    0.8396   -2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    0.6114   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    0.6034   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076    0.3984    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2216    0.3940    1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    0.2069    1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    0.2131    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    0.0098    2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    0.4178    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    0.4343   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    0.6277   -1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    0.2523    0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    0.2591   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    0.9925    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.2721    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.5502    2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -0.4645    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    0.4788    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    1.7757    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    0.3583   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463   -0.2270    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    1.7254   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -0.6122   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -0.4173   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    0.7930   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -1.5627   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -1.8402   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   -2.9986   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -3.7164   -2.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.0413    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -1.7952    1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570    0.9829   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757   -0.0449   -2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    1.7712   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5334    0.7567   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6189    1.2824    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9674    0.0438    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.0347    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.4351   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    1.7857    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.4120    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.3279    2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -1.4422    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -0.8018    2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.5049    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    0.1064    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    2.2381    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -1.2701   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -0.2849    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    0.3335   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    1.6943   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    2.2517   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    2.3554   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -0.3375   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -1.6606   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    0.9434   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -2.1895   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -3.1991   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -1.8439    0.7863 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 27 30  1  0
 30 31  1  0
  9  2  1  0
 30 13  1  0
 30 15  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 26 57  1  0
 28 58  1  0
 31 59  1  0
M  END


  Mrv0541 05061308452D          

 31 34  0  0  0  0            999 V2000
   -1.2154   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    2.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -1.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22  7  1  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 15  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 15  1  0  0  0  0
 31 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035865

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,9,15,17-18,25-27,29-30H,8,10H2,1-4H3

> <INCHI_KEY>
BYWJNFQCWYEWHX-UHFFFAOYSA-N

> <FORMULA>
C23H28O8

> <MOLECULAR_WEIGHT>
432.4636

> <EXACT_MASS>
432.178417872

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.26690325194939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.836928840666667

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.5532146098685

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.697497551807169

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0722485964669746

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
110.91459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035865
     RDKit          3D
Melledonal A
 59 62  0  0  0  0  0  0  0  0999 V2000
   -5.2487    0.8396   -2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    0.6114   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    0.6034   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076    0.3984    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2216    0.3940    1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    0.2069    1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    0.2131    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    0.0098    2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    0.4178    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    0.4343   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    0.6277   -1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    0.2523    0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    0.2591   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    0.9925    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.2721    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.5502    2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -0.4645    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    0.4788    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    1.7757    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    0.3583   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463   -0.2270    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    1.7254   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -0.6122   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -0.4173   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    0.7930   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -1.5627   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -1.8402   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   -2.9986   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -3.7164   -2.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.0413    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -1.7952    1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570    0.9829   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757   -0.0449   -2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    1.7712   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5334    0.7567   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6189    1.2824    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9674    0.0438    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.0347    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.4351   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    1.7857    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.4120    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.3279    2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -1.4422    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -0.8018    2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.5049    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    0.1064    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    2.2381    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -1.2701   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -0.2849    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    0.3335   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    1.6943   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    2.2517   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    2.3554   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -0.3375   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -1.6606   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    0.9434   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -2.1895   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -3.1991   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -1.8439    0.7863 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 27 30  1  0
 30 31  1  0
  9  2  1  0
 30 13  1  0
 30 15  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 26 57  1  0
 28 58  1  0
 31 59  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      -2.269  -2.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.986   0.534   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.023  -1.288   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.953  -0.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.224  -0.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.630   2.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.939   3.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.195  -0.292   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.581   4.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.275   1.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.722  -0.559   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.400   3.193   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.677   1.256   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.128   2.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.376   1.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.675   0.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.038   0.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.110  -0.521   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.173   0.227   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.493   0.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.499   0.528   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.758   1.946   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.680   1.832   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.042   4.440   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.178   1.599   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.080   3.170   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.846  -2.038   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.280  -1.245   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.616   3.225   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.551   2.879   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.875   1.356   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   11   13                                                       
CONECT    6   13   14                                                       
CONECT    7   12   22                                                       
CONECT    8   15   21                                                       
CONECT    9   12   24                                                       
CONECT   10   20   22                                                       
CONECT   11    1    5   16                                                  
CONECT   12    7    9   23                                                  
CONECT   13    5    6   25                                                  
CONECT   14    6   16   26                                                  
CONECT   15    8   23   31                                                  
CONECT   16   11   14   19                                                  
CONECT   17   18   21   22                                                  
CONECT   18   17   20   27                                                  
CONECT   19   16   28   31                                                  
CONECT   20    2    3   10   18                                             
CONECT   21    4    8   17   23                                             
CONECT   22    7   10   17   29                                             
CONECT   23   12   15   21   30                                             
CONECT   24    9                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0035865
HETATM    1  C1  UNL     1      -5.249   0.840  -2.172  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.401   0.611  -0.708  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.700   0.603  -0.213  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.908   0.398   1.127  1.00  0.00           C  
HETATM    5  O1  UNL     1      -8.222   0.394   1.605  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.828   0.207   1.942  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.522   0.213   1.455  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.521   0.010   2.370  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.292   0.418   0.110  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.952   0.434  -0.453  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.807   0.628  -1.699  1.00  0.00           O  
HETATM   12  O4  UNL     1      -1.826   0.252   0.286  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.509   0.259  -0.208  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.491   0.993   0.625  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.238  -0.272   0.962  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.281  -0.550   2.459  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.563  -0.465   0.371  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.633   0.479   0.751  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.244   1.776   0.972  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.659   0.358  -0.364  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.946  -0.227   0.184  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.884   1.725  -0.966  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.080  -0.612  -1.373  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.585  -0.417  -1.143  1.00  0.00           C  
HETATM   25  O6  UNL     1       2.245   0.793  -1.673  1.00  0.00           O  
HETATM   26  C20 UNL     1       1.791  -1.563  -1.584  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.665  -1.840  -0.926  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.158  -2.999  -1.354  1.00  0.00           C  
HETATM   29  O7  UNL     1       0.190  -3.716  -2.321  1.00  0.00           O  
HETATM   30  C23 UNL     1       0.195  -1.041   0.207  1.00  0.00           C  
HETATM   31  O8  UNL     1      -0.558  -1.795   1.113  1.00  0.00           O  
HETATM   32  H1  UNL     1      -6.257   0.983  -2.653  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.776  -0.045  -2.634  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.680   1.771  -2.322  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.533   0.757  -0.875  1.00  0.00           H  
HETATM   36  H5  UNL     1      -8.619   1.282   1.912  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.967   0.044   2.998  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.556  -0.035   2.314  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.451   0.435  -1.317  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.066   1.786   0.126  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.002   1.412   1.528  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.735   0.328   2.941  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.926  -1.442   2.632  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.286  -0.802   2.855  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.912  -1.505   0.639  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.095   0.106   1.712  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.995   2.238   1.456  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.070  -1.270  -0.163  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.916  -0.285   1.305  1.00  0.00           H  
HETATM   50  H19 UNL     1       6.839   0.333  -0.112  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.090   1.694  -2.040  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.727   2.252  -0.474  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.982   2.355  -0.799  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.361  -0.338  -2.414  1.00  0.00           H  
HETATM   55  H24 UNL     1       4.305  -1.661  -1.126  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.783   0.943  -2.504  1.00  0.00           H  
HETATM   57  H26 UNL     1       2.082  -2.189  -2.419  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.060  -3.199  -0.806  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.509  -1.844   0.786  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    9
CONECT    3    4   35
CONECT    4    5    6    6
CONECT    5   36
CONECT    6    7   37
CONECT    7    8    9    9
CONECT    8   38
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   30   39
CONECT   14   15   40   41
CONECT   15   16   17   30
CONECT   16   42   43   44
CONECT   17   18   24   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   22   23
CONECT   21   48   49   50
CONECT   22   51   52   53
CONECT   23   24   54   55
CONECT   24   25   26
CONECT   25   56
CONECT   26   27   27   57
CONECT   27   28   30
CONECT   28   29   29   58
CONECT   30   31
CONECT   31   59
END

HMDB0035865
     RDKit          3D
Melledonal A
 59 62  0  0  0  0  0  0  0  0999 V2000
   -5.2487    0.8396   -2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    0.6114   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    0.6034   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076    0.3984    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2216    0.3940    1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    0.2069    1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    0.2131    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    0.0098    2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    0.4178    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    0.4343   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    0.6277   -1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    0.2523    0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    0.2591   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    0.9925    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.2721    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.5502    2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -0.4645    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    0.4788    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    1.7757    0.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    0.3583   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463   -0.2270    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    1.7254   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -0.6122   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845   -0.4173   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    0.7930   -1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -1.5627   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -1.8402   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   -2.9986   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -3.7164   -2.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.0413    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -1.7952    1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570    0.9829   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757   -0.0449   -2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798    1.7712   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5334    0.7567   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6189    1.2824    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9674    0.0438    2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.0347    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.4351   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    1.7857    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.4120    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.3279    2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -1.4422    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -0.8018    2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.5049    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    0.1064    1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    2.2381    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -1.2701   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -0.2849    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    0.3335   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    1.6943   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    2.2517   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    2.3554   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -0.3375   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -1.6606   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    0.9434   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -2.1895   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -3.1991   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -1.8439    0.7863 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 27 30  1  0
 30 31  1  0
  9  2  1  0
 30 13  1  0
 30 15  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 26 57  1  0
 28 58  1  0
 31 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Melledonal	HMDB
3-Formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoic acid	Generator

Chemical Formula

C₂₃H₂₈O₈

Average Molecular Weight

432.4636

Monoisotopic Molecular Weight

432.178417872

IUPAC Name

3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

Traditional Name

3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

CAS Registry Number

103847-15-0

SMILES

CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O

InChI Identifier

InChI=1S/C23H28O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,9,15,17-18,25-27,29-30H,8,10H2,1-4H3

InChI Key

BYWJNFQCWYEWHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Melleolides and analogues

Alternative Parents

Substituents

Melleolide-skeleton
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
M-cresol
Resorcinol
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Toluene
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Cyclobutanol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Aldehyde
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	136 - 137 °C	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	0.57 g/L	ALOGPS
logP	1.53	ALOGPS
logP	1.84	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.91 m³·mol⁻¹	ChemAxon
Polarizability	44.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.25	31661259
DarkChem	[M-H]-	189.165	31661259
DeepCCS	[M-2H]-	225.091	30932474
DeepCCS	[M+Na]+	200.256	30932474
AllCCS	[M+H]+	200.6	32859911
AllCCS	[M+H-H2O]+	198.5	32859911
AllCCS	[M+NH4]+	202.5	32859911
AllCCS	[M+Na]+	203.1	32859911
AllCCS	[M-H]-	200.5	32859911
AllCCS	[M+Na-2H]-	201.1	32859911
AllCCS	[M+HCOO]-	201.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melledonal A	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	5004.6	Standard polar	33892256
Melledonal A	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	3081.4	Standard non polar	33892256
Melledonal A	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	3492.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melledonal A,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	3622.5	Semi standard non polar	33892256
Melledonal A,1TMS,isomer #2	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	3556.4	Semi standard non polar	33892256
Melledonal A,1TMS,isomer #3	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	3486.5	Semi standard non polar	33892256
Melledonal A,1TMS,isomer #4	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3483.0	Semi standard non polar	33892256
Melledonal A,1TMS,isomer #5	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3571.6	Semi standard non polar	33892256
Melledonal A,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	3534.8	Semi standard non polar	33892256
Melledonal A,2TMS,isomer #10	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3417.9	Semi standard non polar	33892256
Melledonal A,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	3459.1	Semi standard non polar	33892256
Melledonal A,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3454.1	Semi standard non polar	33892256
Melledonal A,2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3522.6	Semi standard non polar	33892256
Melledonal A,2TMS,isomer #5	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	3383.5	Semi standard non polar	33892256
Melledonal A,2TMS,isomer #6	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3384.3	Semi standard non polar	33892256
Melledonal A,2TMS,isomer #7	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3463.8	Semi standard non polar	33892256
Melledonal A,2TMS,isomer #8	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3357.2	Semi standard non polar	33892256
Melledonal A,2TMS,isomer #9	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3412.2	Semi standard non polar	33892256
Melledonal A,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	3398.1	Semi standard non polar	33892256
Melledonal A,3TMS,isomer #10	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3320.7	Semi standard non polar	33892256
Melledonal A,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3399.6	Semi standard non polar	33892256
Melledonal A,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3462.1	Semi standard non polar	33892256
Melledonal A,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3350.4	Semi standard non polar	33892256
Melledonal A,3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3374.5	Semi standard non polar	33892256
Melledonal A,3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3389.0	Semi standard non polar	33892256
Melledonal A,3TMS,isomer #7	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3312.5	Semi standard non polar	33892256
Melledonal A,3TMS,isomer #8	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3346.3	Semi standard non polar	33892256
Melledonal A,3TMS,isomer #9	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3364.8	Semi standard non polar	33892256
Melledonal A,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3328.9	Semi standard non polar	33892256
Melledonal A,4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3352.7	Semi standard non polar	33892256
Melledonal A,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3374.2	Semi standard non polar	33892256
Melledonal A,4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3319.2	Semi standard non polar	33892256
Melledonal A,4TMS,isomer #5	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3310.7	Semi standard non polar	33892256
Melledonal A,5TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3336.0	Semi standard non polar	33892256
Melledonal A,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	3851.1	Semi standard non polar	33892256
Melledonal A,1TBDMS,isomer #2	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	3768.3	Semi standard non polar	33892256
Melledonal A,1TBDMS,isomer #3	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	3718.1	Semi standard non polar	33892256
Melledonal A,1TBDMS,isomer #4	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	3716.2	Semi standard non polar	33892256
Melledonal A,1TBDMS,isomer #5	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	3803.2	Semi standard non polar	33892256
Melledonal A,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	3969.8	Semi standard non polar	33892256
Melledonal A,2TBDMS,isomer #10	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	3890.0	Semi standard non polar	33892256
Melledonal A,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	3922.7	Semi standard non polar	33892256
Melledonal A,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	3917.2	Semi standard non polar	33892256
Melledonal A,2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4000.4	Semi standard non polar	33892256
Melledonal A,2TBDMS,isomer #5	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	3828.1	Semi standard non polar	33892256
Melledonal A,2TBDMS,isomer #6	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	3829.2	Semi standard non polar	33892256
Melledonal A,2TBDMS,isomer #7	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	3925.3	Semi standard non polar	33892256
Melledonal A,2TBDMS,isomer #8	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	3822.4	Semi standard non polar	33892256
Melledonal A,2TBDMS,isomer #9	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	3884.6	Semi standard non polar	33892256
Melledonal A,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	4017.2	Semi standard non polar	33892256
Melledonal A,3TBDMS,isomer #10	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	3966.0	Semi standard non polar	33892256
Melledonal A,3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	4007.6	Semi standard non polar	33892256
Melledonal A,3TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4084.5	Semi standard non polar	33892256
Melledonal A,3TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	4012.7	Semi standard non polar	33892256
Melledonal A,3TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4036.5	Semi standard non polar	33892256
Melledonal A,3TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4037.9	Semi standard non polar	33892256
Melledonal A,3TBDMS,isomer #7	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	3931.1	Semi standard non polar	33892256
Melledonal A,3TBDMS,isomer #8	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	3986.6	Semi standard non polar	33892256
Melledonal A,3TBDMS,isomer #9	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	3998.6	Semi standard non polar	33892256
Melledonal A,4TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	4107.1	Semi standard non polar	33892256
Melledonal A,4TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4142.2	Semi standard non polar	33892256
Melledonal A,4TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4138.3	Semi standard non polar	33892256
Melledonal A,4TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4135.0	Semi standard non polar	33892256
Melledonal A,4TBDMS,isomer #5	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4090.3	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 - Melledonal A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-9750100000-6056405737378c82573e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melledonal A GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-1019001000-101a40e70311e85f1ba1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melledonal A 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 - Melledonal A 10V, Positive-QTOF	splash10-014j-0233900000-d094e8177b6056675b60	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal A 20V, Positive-QTOF	splash10-0uxs-0955500000-9b14ab4685faa839afd5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal A 40V, Positive-QTOF	splash10-0udj-3950000000-c0e33a337ae911ac39ff	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal A 10V, Negative-QTOF	splash10-001i-0310900000-95345e1f9547d7873217	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal A 20V, Negative-QTOF	splash10-03l0-0950700000-a151049c736c57a9e4bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal A 40V, Negative-QTOF	splash10-00di-2930000000-4ecdb15c3b6e82081f5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal A 10V, Negative-QTOF	splash10-001i-0000900000-ea5eed238aa7ccf8b57a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal A 20V, Negative-QTOF	splash10-0089-1931600000-690f014feb0fd0b82d3d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal A 40V, Negative-QTOF	splash10-00yl-9711100000-79c121c128f099823dac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal A 10V, Positive-QTOF	splash10-00kb-0575900000-efc8c63ede52377c466f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal A 20V, Positive-QTOF	splash10-0f6t-2956300000-ac2b7842aee70b4cafe7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal A 40V, Positive-QTOF	splash10-0fa9-4901000000-b619e87f8b472952ea8c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB014645

KNApSAcK ID

C00021464

Chemspider ID

28570341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71317586

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Melledonal A (HMDB0035865)

MOL for HMDB0035865 (Melledonal A)

3D MOL for HMDB0035865 (Melledonal A)

3D SDF for HMDB0035865 (Melledonal A)

3D-SDF for HMDB0035865 (Melledonal A)

PDB for HMDB0035865 (Melledonal A)

3D PDB for HMDB0035865 (Melledonal A)

SMILES for HMDB0035865 (Melledonal A)

INCHI for HMDB0035865 (Melledonal A)

Structure for HMDB0035865 (Melledonal A)

3D Structure for HMDB0035865 (Melledonal A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra