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Showing metabocard for Melledonol (HMDB0035884)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:55:39 UTC
Update Date2022-03-07 02:54:41 UTC
HMDB IDHMDB0035884
Secondary Accession Numbers
  • HMDB35884
Metabolite Identification
Common NameMelledonol
DescriptionMelledonol 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 significant number of articles have been published on Melledonol.
Structure
Data?1563862787
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035884 (Melledonol)


  Mrv0541 05061308462D          

 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  1  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
Download

3D MOL for HMDB0035884 (Melledonol)

HMDB0035884
     RDKit          3D
Melledonol
 61 64  0  0  0  0  0  0  0  0999 V2000
    5.6778    1.8508    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.4393    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915   -0.2959   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -1.5977   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7273   -2.3469   -0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593   -2.1782   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -1.4357   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -2.0413   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -0.1267    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    0.6298    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    1.8205    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0724    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    0.8623    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    0.2109    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    0.9377    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    2.3365    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    0.2212    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    0.8540   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    2.0804    0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -0.2007   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -0.1322   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6531    0.0716    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -1.5021   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593   -1.1966    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -2.0923    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -1.2694   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -0.3295   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -0.5560   -2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -1.7455   -2.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.8883   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    2.0867   -0.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    2.5711   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3409    1.9873    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867    2.0726    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6616    0.1680   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0777   -2.3558   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -3.2135   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -2.9803   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.8913    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.8776    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    0.5615    2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    2.5263    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    2.5476    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    3.0847    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.2479    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    0.9464   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    2.6205   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    0.9477   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -0.6642   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -0.6334   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625    0.3553    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854   -0.8048    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    0.9011    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -2.1516   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -2.0710    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -1.7064    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -2.1554   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -0.5947   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    0.2532   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -1.7387   -3.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    1.9491   -1.8153 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  1  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
 28 59  1  0
 29 60  1  0
 31 61  1  0
M  END
Download

3D SDF for HMDB0035884 (Melledonol)


  Mrv0541 05061308462D          

 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  1  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>
HMDB0035884

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O8/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/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3

> <INCHI_KEY>
VWIPRLLXWTUBOM-UHFFFAOYSA-N

> <FORMULA>
C23H30O8

> <MOLECULAR_WEIGHT>
434.4795

> <EXACT_MASS>
434.194067936

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.20359643771258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2a,4a,7-trihydroxy-3-(hydroxymethyl)-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>
0.88

> <JCHEM_LOGP>
1.5230813373333336

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.553921058379188

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.69751742762821

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7719665684205426

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
111.89749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035884 (Melledonol)

HMDB0035884
     RDKit          3D
Melledonol
 61 64  0  0  0  0  0  0  0  0999 V2000
    5.6778    1.8508    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.4393    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915   -0.2959   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -1.5977   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7273   -2.3469   -0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593   -2.1782   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -1.4357   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -2.0413   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -0.1267    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    0.6298    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    1.8205    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0724    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    0.8623    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    0.2109    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    0.9377    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    2.3365    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    0.2212    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    0.8540   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    2.0804    0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -0.2007   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -0.1322   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6531    0.0716    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -1.5021   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593   -1.1966    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -2.0923    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -1.2694   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -0.3295   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -0.5560   -2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -1.7455   -2.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.8883   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    2.0867   -0.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    2.5711   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3409    1.9873    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867    2.0726    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6616    0.1680   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0777   -2.3558   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -3.2135   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -2.9803   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.8913    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.8776    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    0.5615    2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    2.5263    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    2.5476    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    3.0847    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.2479    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    0.9464   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    2.6205   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    0.9477   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -0.6642   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -0.6334   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625    0.3553    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854   -0.8048    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    0.9011    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -2.1516   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -2.0710    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -1.7064    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -2.1554   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -0.5947   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    0.2532   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -1.7387   -3.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    1.9491   -1.8153 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  1  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
 28 59  1  0
 29 60  1  0
 31 61  1  0
M  END
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PDB for HMDB0035884 (Melledonol)

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
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3D PDB for HMDB0035884 (Melledonol)

COMPND    HMDB0035884
HETATM    1  C1  UNL     1       5.678   1.851   0.676  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.558   0.439   0.215  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.691  -0.296  -0.137  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.606  -1.598  -0.565  1.00  0.00           C  
HETATM    5  O1  UNL     1       7.727  -2.347  -0.921  1.00  0.00           O  
HETATM    6  C5  UNL     1       5.359  -2.178  -0.641  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.235  -1.436  -0.287  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.986  -2.041  -0.371  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.306  -0.127   0.144  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.101   0.630   0.506  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.183   1.821   0.897  1.00  0.00           O  
HETATM   12  O4  UNL     1       1.833   0.072   0.433  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.730   0.862   0.801  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.209   0.211   1.797  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.316   0.938   1.072  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.451   2.337   1.614  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.611   0.221   0.952  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.447   0.854  -0.135  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.979   2.080   0.241  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.511  -0.201  -0.350  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.013  -0.132  -1.780  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.653   0.072   0.607  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.853  -1.502  -0.041  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.459  -1.197   0.496  1.00  0.00           C  
HETATM   25  O6  UNL     1      -2.139  -2.092   1.494  1.00  0.00           O  
HETATM   26  C20 UNL     1      -1.547  -1.269  -0.682  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.650  -0.330  -0.960  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.193  -0.556  -2.188  1.00  0.00           C  
HETATM   29  O7  UNL     1      -0.137  -1.746  -2.819  1.00  0.00           O  
HETATM   30  C23 UNL     1      -0.442   0.888  -0.155  1.00  0.00           C  
HETATM   31  O8  UNL     1      -0.545   2.087  -0.867  1.00  0.00           O  
HETATM   32  H1  UNL     1       5.180   2.571  -0.010  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.341   1.987   1.724  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.787   2.073   0.726  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.662   0.168  -0.074  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.078  -2.356  -1.887  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.256  -3.213  -0.978  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.838  -2.980  -0.671  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.980   1.891   1.134  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.160  -0.878   1.668  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.082   0.562   2.842  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.773   2.526   2.471  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.486   2.548   1.995  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.156   3.085   0.829  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.127   0.248   1.909  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.799   0.946  -1.040  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.184   2.620  -0.567  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.142   0.948  -2.013  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.970  -0.664  -1.862  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.292  -0.633  -2.447  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.562   0.355   0.025  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.885  -0.805   1.246  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.407   0.901   1.281  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.788  -2.152  -0.957  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.464  -2.071   0.679  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.337  -1.706   2.381  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.660  -2.155  -1.315  1.00  0.00           H  
HETATM   58  H27 UNL     1       1.269  -0.595  -1.927  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.017   0.253  -2.933  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.022  -1.739  -3.246  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.336   1.949  -1.815  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   58   59
CONECT   29   60
CONECT   30   31
CONECT   31   61
END
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SMILES for HMDB0035884 (Melledonol)

CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O
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INCHI for HMDB0035884 (Melledonol)

InChI=1S/C23H30O8/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/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2a,4a,7-Trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoic acidHMDB
Chemical FormulaC23H30O8
Average Molecular Weight434.4795
Monoisotopic Molecular Weight434.194067936
IUPAC Name2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate
Traditional Name2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate
CAS Registry Number103847-14-9
SMILES
CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O
InChI Identifier
InChI=1S/C23H30O8/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/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3
InChI KeyVWIPRLLXWTUBOM-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentMelleolides and analogues
Alternative Parents
Substituents
  • Melleolide-skeleton
  • P-hydroxybenzoic acid alkyl ester
  • P-hydroxybenzoic acid ester
  • O-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Benzoate ester
  • Salicylic acid or derivatives
  • Benzoic acid or derivatives
  • M-cresol
  • Resorcinol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Cyclic alcohol
  • Vinylogous acid
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Cyclobutanol
  • Carboxylic acid derivative
  • Polyol
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point216 - 218 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility327.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.62 g/LALOGPS
logP0.88ALOGPS
logP1.52ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)8.7ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area147.68 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity111.9 m³·mol⁻¹ChemAxon
Polarizability45.2 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+201.43131661259
DarkChem[M-H]-192.01931661259
DeepCCS[M-2H]-229.60630932474
DeepCCS[M+Na]+204.64430932474
AllCCS[M+H]+201.032859911
AllCCS[M+H-H2O]+199.032859911
AllCCS[M+NH4]+202.932859911
AllCCS[M+Na]+203.532859911
AllCCS[M-H]-200.632859911
AllCCS[M+Na-2H]-201.432859911
AllCCS[M+HCOO]-202.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MelledonolCC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O4281.2Standard polar33892256
MelledonolCC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O3213.3Standard non polar33892256
MelledonolCC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O3582.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Melledonol,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O3689.4Semi standard non polar33892256
Melledonol,1TMS,isomer #2CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O3614.2Semi standard non polar33892256
Melledonol,1TMS,isomer #3CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(CO)C12O3558.9Semi standard non polar33892256
Melledonol,1TMS,isomer #4CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(CO)C12O3529.4Semi standard non polar33892256
Melledonol,1TMS,isomer #5CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O3530.4Semi standard non polar33892256
Melledonol,1TMS,isomer #6CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C3576.1Semi standard non polar33892256
Melledonol,2TMS,isomer #1CC1=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(CO)C12O3601.1Semi standard non polar33892256
Melledonol,2TMS,isomer #10CC1=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(CO)C12O3393.9Semi standard non polar33892256
Melledonol,2TMS,isomer #11CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O3395.2Semi standard non polar33892256
Melledonol,2TMS,isomer #12CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C3433.4Semi standard non polar33892256
Melledonol,2TMS,isomer #13CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C12O3363.1Semi standard non polar33892256
Melledonol,2TMS,isomer #14CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(CO)C12O[Si](C)(C)C3404.4Semi standard non polar33892256
Melledonol,2TMS,isomer #15CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C3450.9Semi standard non polar33892256
Melledonol,2TMS,isomer #2CC1=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(CO)C12O3524.8Semi standard non polar33892256
Melledonol,2TMS,isomer #3CC1=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(CO)C12O3484.5Semi standard non polar33892256
Melledonol,2TMS,isomer #4CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O3512.8Semi standard non polar33892256
Melledonol,2TMS,isomer #5CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C3533.6Semi standard non polar33892256
Melledonol,2TMS,isomer #6CC1=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(CO)C12O3463.6Semi standard non polar33892256
Melledonol,2TMS,isomer #7CC1=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(CO)C12O3433.4Semi standard non polar33892256
Melledonol,2TMS,isomer #8CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O3469.0Semi standard non polar33892256
Melledonol,2TMS,isomer #9CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C3486.9Semi standard non polar33892256
Melledonol,3TMS,isomer #1CC1=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(CO)C12O3471.0Semi standard non polar33892256
Melledonol,3TMS,isomer #10CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C3440.7Semi standard non polar33892256
Melledonol,3TMS,isomer #11CC1=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(CO)C12O3345.7Semi standard non polar33892256
Melledonol,3TMS,isomer #12CC1=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(CO[Si](C)(C)C)C12O3352.7Semi standard non polar33892256
Melledonol,3TMS,isomer #13CC1=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(CO)C12O[Si](C)(C)C3389.9Semi standard non polar33892256
Melledonol,3TMS,isomer #14CC1=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(CO[Si](C)(C)C)C12O3322.6Semi standard non polar33892256
Melledonol,3TMS,isomer #15CC1=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(CO)C12O[Si](C)(C)C3375.3Semi standard non polar33892256
Melledonol,3TMS,isomer #16CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C3419.3Semi standard non polar33892256
Melledonol,3TMS,isomer #17CC1=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(CO[Si](C)(C)C)C12O3268.3Semi standard non polar33892256
Melledonol,3TMS,isomer #18CC1=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(CO)C12O[Si](C)(C)C3326.8Semi standard non polar33892256
Melledonol,3TMS,isomer #19CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C3355.7Semi standard non polar33892256
Melledonol,3TMS,isomer #2CC1=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(CO)C12O3432.2Semi standard non polar33892256
Melledonol,3TMS,isomer #20CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C3325.9Semi standard non polar33892256
Melledonol,3TMS,isomer #3CC1=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(CO[Si](C)(C)C)C12O3464.8Semi standard non polar33892256
Melledonol,3TMS,isomer #4CC1=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(CO)C12O[Si](C)(C)C3483.8Semi standard non polar33892256
Melledonol,3TMS,isomer #5CC1=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(CO)C12O3393.6Semi standard non polar33892256
Melledonol,3TMS,isomer #6CC1=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(CO[Si](C)(C)C)C12O3391.2Semi standard non polar33892256
Melledonol,3TMS,isomer #7CC1=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(CO)C12O[Si](C)(C)C3417.6Semi standard non polar33892256
Melledonol,3TMS,isomer #8CC1=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(CO[Si](C)(C)C)C12O3367.8Semi standard non polar33892256
Melledonol,3TMS,isomer #9CC1=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(CO)C12O[Si](C)(C)C3402.3Semi standard non polar33892256
Melledonol,4TMS,isomer #1CC1=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(CO)C12O3382.0Semi standard non polar33892256
Melledonol,4TMS,isomer #10CC1=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(CO[Si](C)(C)C)C12O[Si](C)(C)C3356.5Semi standard non polar33892256
Melledonol,4TMS,isomer #11CC1=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(CO[Si](C)(C)C)C12O3289.1Semi standard non polar33892256
Melledonol,4TMS,isomer #12CC1=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(CO)C12O[Si](C)(C)C3335.2Semi standard non polar33892256
Melledonol,4TMS,isomer #13CC1=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(CO[Si](C)(C)C)C12O[Si](C)(C)C3364.6Semi standard non polar33892256
Melledonol,4TMS,isomer #14CC1=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(CO[Si](C)(C)C)C12O[Si](C)(C)C3336.1Semi standard non polar33892256
Melledonol,4TMS,isomer #15CC1=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(CO[Si](C)(C)C)C12O[Si](C)(C)C3285.5Semi standard non polar33892256
Melledonol,4TMS,isomer #2CC1=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(CO[Si](C)(C)C)C12O3378.7Semi standard non polar33892256
Melledonol,4TMS,isomer #3CC1=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(CO)C12O[Si](C)(C)C3405.7Semi standard non polar33892256
Melledonol,4TMS,isomer #4CC1=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(CO[Si](C)(C)C)C12O3360.0Semi standard non polar33892256
Melledonol,4TMS,isomer #5CC1=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(CO)C12O[Si](C)(C)C3399.9Semi standard non polar33892256
Melledonol,4TMS,isomer #6CC1=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(CO[Si](C)(C)C)C12O[Si](C)(C)C3422.7Semi standard non polar33892256
Melledonol,4TMS,isomer #7CC1=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(CO[Si](C)(C)C)C12O3314.2Semi standard non polar33892256
Melledonol,4TMS,isomer #8CC1=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(CO)C12O[Si](C)(C)C3348.9Semi standard non polar33892256
Melledonol,4TMS,isomer #9CC1=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(CO[Si](C)(C)C)C12O[Si](C)(C)C3375.3Semi standard non polar33892256
Melledonol,5TMS,isomer #1CC1=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(CO[Si](C)(C)C)C12O3312.5Semi standard non polar33892256
Melledonol,5TMS,isomer #2CC1=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(CO)C12O[Si](C)(C)C3361.1Semi standard non polar33892256
Melledonol,5TMS,isomer #3CC1=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(CO[Si](C)(C)C)C12O[Si](C)(C)C3380.9Semi standard non polar33892256
Melledonol,5TMS,isomer #4CC1=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(CO[Si](C)(C)C)C12O[Si](C)(C)C3371.8Semi standard non polar33892256
Melledonol,5TMS,isomer #5CC1=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(CO[Si](C)(C)C)C12O[Si](C)(C)C3320.8Semi standard non polar33892256
Melledonol,5TMS,isomer #6CC1=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(CO[Si](C)(C)C)C12O[Si](C)(C)C3308.2Semi standard non polar33892256
Melledonol,6TMS,isomer #1CC1=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(CO[Si](C)(C)C)C12O[Si](C)(C)C3335.5Semi standard non polar33892256
Melledonol,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O3900.8Semi standard non polar33892256
Melledonol,1TBDMS,isomer #2CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O3830.7Semi standard non polar33892256
Melledonol,1TBDMS,isomer #3CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(CO)C12O3796.3Semi standard non polar33892256
Melledonol,1TBDMS,isomer #4CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO)C12O3768.8Semi standard non polar33892256
Melledonol,1TBDMS,isomer #5CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O3782.2Semi standard non polar33892256
Melledonol,1TBDMS,isomer #6CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C(C)(C)C3811.7Semi standard non polar33892256
Melledonol,2TBDMS,isomer #1CC1=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(CO)C12O4059.9Semi standard non polar33892256
Melledonol,2TBDMS,isomer #10CC1=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(CO)C12O3872.3Semi standard non polar33892256
Melledonol,2TBDMS,isomer #11CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O3875.6Semi standard non polar33892256
Melledonol,2TBDMS,isomer #12CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C(C)(C)C3911.9Semi standard non polar33892256
Melledonol,2TBDMS,isomer #13CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C12O3856.4Semi standard non polar33892256
Melledonol,2TBDMS,isomer #14CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO)C12O[Si](C)(C)C(C)(C)C3887.0Semi standard non polar33892256
Melledonol,2TBDMS,isomer #15CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C3946.6Semi standard non polar33892256
Melledonol,2TBDMS,isomer #2CC1=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(CO)C12O4011.7Semi standard non polar33892256
Melledonol,2TBDMS,isomer #3CC1=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(CO)C12O3974.8Semi standard non polar33892256
Melledonol,2TBDMS,isomer #4CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O4009.6Semi standard non polar33892256
Melledonol,2TBDMS,isomer #5CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C(C)(C)C4015.8Semi standard non polar33892256
Melledonol,2TBDMS,isomer #6CC1=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(CO)C12O3912.0Semi standard non polar33892256
Melledonol,2TBDMS,isomer #7CC1=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(CO)C12O3886.1Semi standard non polar33892256
Melledonol,2TBDMS,isomer #8CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O3923.8Semi standard non polar33892256
Melledonol,2TBDMS,isomer #9CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C(C)(C)C3952.4Semi standard non polar33892256
Melledonol,3TBDMS,isomer #1CC1=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(CO)C12O4106.4Semi standard non polar33892256
Melledonol,3TBDMS,isomer #10CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C4130.3Semi standard non polar33892256
Melledonol,3TBDMS,isomer #11CC1=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(CO)C12O3999.0Semi standard non polar33892256
Melledonol,3TBDMS,isomer #12CC1=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(CO[Si](C)(C)C(C)(C)C)C12O4004.3Semi standard non polar33892256
Melledonol,3TBDMS,isomer #13CC1=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(CO)C12O[Si](C)(C)C(C)(C)C4037.3Semi standard non polar33892256
Melledonol,3TBDMS,isomer #14CC1=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(CO[Si](C)(C)C(C)(C)C)C12O3988.6Semi standard non polar33892256
Melledonol,3TBDMS,isomer #15CC1=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(CO)C12O[Si](C)(C)C(C)(C)C4022.6Semi standard non polar33892256
Melledonol,3TBDMS,isomer #16CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C4078.2Semi standard non polar33892256
Melledonol,3TBDMS,isomer #17CC1=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(CO[Si](C)(C)C(C)(C)C)C12O3975.4Semi standard non polar33892256
Melledonol,3TBDMS,isomer #18CC1=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(CO)C12O[Si](C)(C)C(C)(C)C4005.3Semi standard non polar33892256
Melledonol,3TBDMS,isomer #19CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C4049.4Semi standard non polar33892256
Melledonol,3TBDMS,isomer #2CC1=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(CO)C12O4071.7Semi standard non polar33892256
Melledonol,3TBDMS,isomer #20CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C4024.8Semi standard non polar33892256
Melledonol,3TBDMS,isomer #3CC1=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(CO[Si](C)(C)C(C)(C)C)C12O4105.3Semi standard non polar33892256
Melledonol,3TBDMS,isomer #4CC1=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(CO)C12O[Si](C)(C)C(C)(C)C4126.5Semi standard non polar33892256
Melledonol,3TBDMS,isomer #5CC1=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(CO)C12O4080.9Semi standard non polar33892256
Melledonol,3TBDMS,isomer #6CC1=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(CO[Si](C)(C)C(C)(C)C)C12O4083.4Semi standard non polar33892256
Melledonol,3TBDMS,isomer #7CC1=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(CO)C12O[Si](C)(C)C(C)(C)C4112.5Semi standard non polar33892256
Melledonol,3TBDMS,isomer #8CC1=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(CO[Si](C)(C)C(C)(C)C)C12O4066.5Semi standard non polar33892256
Melledonol,3TBDMS,isomer #9CC1=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(CO)C12O[Si](C)(C)C(C)(C)C4085.5Semi standard non polar33892256
Melledonol,4TBDMS,isomer #1CC1=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(CO)C12O4180.6Semi standard non polar33892256
Melledonol,4TBDMS,isomer #10CC1=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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C4231.3Semi standard non polar33892256
Melledonol,4TBDMS,isomer #11CC1=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(CO[Si](C)(C)C(C)(C)C)C12O4104.5Semi standard non polar33892256
Melledonol,4TBDMS,isomer #12CC1=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(CO)C12O[Si](C)(C)C(C)(C)C4139.0Semi standard non polar33892256
Melledonol,4TBDMS,isomer #13CC1=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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C4166.3Semi standard non polar33892256
Melledonol,4TBDMS,isomer #14CC1=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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C4144.9Semi standard non polar33892256
Melledonol,4TBDMS,isomer #15CC1=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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C4136.5Semi standard non polar33892256
Melledonol,4TBDMS,isomer #2CC1=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(CO[Si](C)(C)C(C)(C)C)C12O4201.5Semi standard non polar33892256
Melledonol,4TBDMS,isomer #3CC1=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(CO)C12O[Si](C)(C)C(C)(C)C4223.4Semi standard non polar33892256
Melledonol,4TBDMS,isomer #4CC1=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(CO[Si](C)(C)C(C)(C)C)C12O4166.9Semi standard non polar33892256
Melledonol,4TBDMS,isomer #5CC1=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(CO)C12O[Si](C)(C)C(C)(C)C4197.0Semi standard non polar33892256
Melledonol,4TBDMS,isomer #6CC1=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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C4232.7Semi standard non polar33892256
Melledonol,4TBDMS,isomer #7CC1=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(CO[Si](C)(C)C(C)(C)C)C12O4196.0Semi standard non polar33892256
Melledonol,4TBDMS,isomer #8CC1=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(CO)C12O[Si](C)(C)C(C)(C)C4219.4Semi standard non polar33892256
Melledonol,4TBDMS,isomer #9CC1=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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C4241.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Melledonol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxr-9760200000-0c16673c1cdc548b26512017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melledonol GC-MS (3 TMS) - 70eV, Positivesplash10-03di-1019001000-e9e8ccdc8e3ffe763cd92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melledonol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melledonol 10V, Positive-QTOFsplash10-014j-0235900000-39399a494689ecf338432016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melledonol 20V, Positive-QTOFsplash10-0fr2-0849600000-acf6a67218c29f4534ce2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melledonol 40V, Positive-QTOFsplash10-0udj-2951000000-6c39c25be5b1544d176c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melledonol 10V, Negative-QTOFsplash10-00lr-0311900000-80e83d775e286ef53b3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melledonol 20V, Negative-QTOFsplash10-01b9-0854900000-e5bc3223eec12ce196182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melledonol 40V, Negative-QTOFsplash10-00di-1930000000-d28399bc0216845769d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melledonol 10V, Positive-QTOFsplash10-00kk-0563900000-662cb56a6c485262e6d52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melledonol 20V, Positive-QTOFsplash10-0f6t-2976300000-971ed00d730521abab492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melledonol 40V, Positive-QTOFsplash10-0zg0-3900000000-073cc23ea71c45f457232021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melledonol 10V, Negative-QTOFsplash10-001i-0200900000-f0f91d6485b7fdb675002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melledonol 20V, Negative-QTOFsplash10-0089-1930600000-d866a0e9ad5f642a3e342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melledonol 40V, Negative-QTOFsplash10-00yl-9711000000-7e5127992df1b28aefee2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014666
KNApSAcK IDC00021460
Chemspider ID35014040
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75224910
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1852291
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.