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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:55:39 UTC

Update Date

2022-03-07 02:54:41 UTC

HMDB ID

HMDB0035884

Secondary Accession Numbers

HMDB35884

Metabolite Identification

Common Name

Melledonol

Description

Melledonol 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

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

  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

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

  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

$$$$

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

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    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

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
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  9  2  1  0
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  1 32  1  0
  1 33  1  0
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  3 35  1  0
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  6 37  1  0
  8 38  1  0
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 31 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
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 acid	HMDB

Chemical Formula

C₂₃H₃₀O₈

Average Molecular Weight

434.4795

Monoisotopic Molecular Weight

434.194067936

IUPAC Name

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

Traditional Name

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

CAS Registry Number

103847-14-9

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 Key

VWIPRLLXWTUBOM-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
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 Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035884)

Source

Endogenous

Endogenous (HMDB: HMDB0035884)

Plant

Plant (HMDB: HMDB0035884)

Animal

Animal (HMDB: HMDB0035884)

Exogenous

Food

Food (HMDB: HMDB0035884)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035884)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035884)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035884)

Lipid metabolism pathway (HMDB: HMDB0035884)

Cellular process

Cell signaling (HMDB: HMDB0035884)

Biochemical process

Lipid transport (HMDB: HMDB0035884)

Role

Biological role

Energy source (HMDB: HMDB0035884)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035884)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	216 - 218 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	327.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	0.88	ALOGPS
logP	1.52	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.9 m³·mol⁻¹	ChemAxon
Polarizability	45.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.431	31661259
DarkChem	[M-H]-	192.019	31661259
DeepCCS	[M-2H]-	229.606	30932474
DeepCCS	[M+Na]+	204.644	30932474
AllCCS	[M+H]+	201.0	32859911
AllCCS	[M+H-H2O]+	199.0	32859911
AllCCS	[M+NH4]+	202.9	32859911
AllCCS	[M+Na]+	203.5	32859911
AllCCS	[M-H]-	200.6	32859911
AllCCS	[M+Na-2H]-	201.4	32859911
AllCCS	[M+HCOO]-	202.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melledonol	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O	4281.2	Standard polar	33892256
Melledonol	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O	3213.3	Standard non polar	33892256
Melledonol	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O	3582.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melledonol,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(CO)C12O	3689.4	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3614.2	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3558.9	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3529.4	Semi standard non polar	33892256
Melledonol,1TMS,isomer #5	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O	3530.4	Semi standard non polar	33892256
Melledonol,1TMS,isomer #6	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C	3576.1	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3601.1	Semi standard non polar	33892256
Melledonol,2TMS,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(CO)C12O	3393.9	Semi standard non polar	33892256
Melledonol,2TMS,isomer #11	CC1=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	3395.2	Semi standard non polar	33892256
Melledonol,2TMS,isomer #12	CC1=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)C	3433.4	Semi standard non polar	33892256
Melledonol,2TMS,isomer #13	CC1=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	3363.1	Semi standard non polar	33892256
Melledonol,2TMS,isomer #14	CC1=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)C	3404.4	Semi standard non polar	33892256
Melledonol,2TMS,isomer #15	CC1=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)C	3450.9	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3524.8	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3484.5	Semi standard non polar	33892256
Melledonol,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(CO[Si](C)(C)C)C12O	3512.8	Semi standard non polar	33892256
Melledonol,2TMS,isomer #5	CC1=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)C	3533.6	Semi standard non polar	33892256
Melledonol,2TMS,isomer #6	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(CO)C12O	3463.6	Semi standard non polar	33892256
Melledonol,2TMS,isomer #7	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(CO)C12O	3433.4	Semi standard non polar	33892256
Melledonol,2TMS,isomer #8	CC1=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	3469.0	Semi standard non polar	33892256
Melledonol,2TMS,isomer #9	CC1=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)C	3486.9	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3471.0	Semi standard non polar	33892256
Melledonol,3TMS,isomer #10	CC1=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)C	3440.7	Semi standard non polar	33892256
Melledonol,3TMS,isomer #11	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(CO)C12O	3345.7	Semi standard non polar	33892256
Melledonol,3TMS,isomer #12	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(CO[Si](C)(C)C)C12O	3352.7	Semi standard non polar	33892256
Melledonol,3TMS,isomer #13	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(CO)C12O[Si](C)(C)C	3389.9	Semi standard non polar	33892256
Melledonol,3TMS,isomer #14	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(CO[Si](C)(C)C)C12O	3322.6	Semi standard non polar	33892256
Melledonol,3TMS,isomer #15	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(CO)C12O[Si](C)(C)C	3375.3	Semi standard non polar	33892256
Melledonol,3TMS,isomer #16	CC1=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)C	3419.3	Semi standard non polar	33892256
Melledonol,3TMS,isomer #17	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(CO[Si](C)(C)C)C12O	3268.3	Semi standard non polar	33892256
Melledonol,3TMS,isomer #18	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(CO)C12O[Si](C)(C)C	3326.8	Semi standard non polar	33892256
Melledonol,3TMS,isomer #19	CC1=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)C	3355.7	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3432.2	Semi standard non polar	33892256
Melledonol,3TMS,isomer #20	CC1=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)C	3325.9	Semi standard non polar	33892256
Melledonol,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(CO[Si](C)(C)C)C12O	3464.8	Semi standard non polar	33892256
Melledonol,3TMS,isomer #4	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(CO)C12O[Si](C)(C)C	3483.8	Semi standard non polar	33892256
Melledonol,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[Si](C)(C)C)C=C(CO)C12O	3393.6	Semi standard non polar	33892256
Melledonol,3TMS,isomer #6	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(CO[Si](C)(C)C)C12O	3391.2	Semi standard non polar	33892256
Melledonol,3TMS,isomer #7	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(CO)C12O[Si](C)(C)C	3417.6	Semi standard non polar	33892256
Melledonol,3TMS,isomer #8	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(CO[Si](C)(C)C)C12O	3367.8	Semi standard non polar	33892256
Melledonol,3TMS,isomer #9	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(CO)C12O[Si](C)(C)C	3402.3	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3382.0	Semi standard non polar	33892256
Melledonol,4TMS,isomer #10	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(CO[Si](C)(C)C)C12O[Si](C)(C)C	3356.5	Semi standard non polar	33892256
Melledonol,4TMS,isomer #11	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(CO[Si](C)(C)C)C12O	3289.1	Semi standard non polar	33892256
Melledonol,4TMS,isomer #12	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(CO)C12O[Si](C)(C)C	3335.2	Semi standard non polar	33892256
Melledonol,4TMS,isomer #13	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(CO[Si](C)(C)C)C12O[Si](C)(C)C	3364.6	Semi standard non polar	33892256
Melledonol,4TMS,isomer #14	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(CO[Si](C)(C)C)C12O[Si](C)(C)C	3336.1	Semi standard non polar	33892256
Melledonol,4TMS,isomer #15	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(CO[Si](C)(C)C)C12O[Si](C)(C)C	3285.5	Semi standard non polar	33892256
Melledonol,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(CO[Si](C)(C)C)C12O	3378.7	Semi standard non polar	33892256
Melledonol,4TMS,isomer #3	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(CO)C12O[Si](C)(C)C	3405.7	Semi standard non polar	33892256
Melledonol,4TMS,isomer #4	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(CO[Si](C)(C)C)C12O	3360.0	Semi standard non polar	33892256
Melledonol,4TMS,isomer #5	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(CO)C12O[Si](C)(C)C	3399.9	Semi standard non polar	33892256
Melledonol,4TMS,isomer #6	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(CO[Si](C)(C)C)C12O[Si](C)(C)C	3422.7	Semi standard non polar	33892256
Melledonol,4TMS,isomer #7	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(CO[Si](C)(C)C)C12O	3314.2	Semi standard non polar	33892256
Melledonol,4TMS,isomer #8	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(CO)C12O[Si](C)(C)C	3348.9	Semi standard non polar	33892256
Melledonol,4TMS,isomer #9	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(CO[Si](C)(C)C)C12O[Si](C)(C)C	3375.3	Semi standard non polar	33892256
Melledonol,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(CO[Si](C)(C)C)C12O	3312.5	Semi standard non polar	33892256
Melledonol,5TMS,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[Si](C)(C)C)C=C(CO)C12O[Si](C)(C)C	3361.1	Semi standard non polar	33892256
Melledonol,5TMS,isomer #3	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(CO[Si](C)(C)C)C12O[Si](C)(C)C	3380.9	Semi standard non polar	33892256
Melledonol,5TMS,isomer #4	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(CO[Si](C)(C)C)C12O[Si](C)(C)C	3371.8	Semi standard non polar	33892256
Melledonol,5TMS,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[Si](C)(C)C)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C	3320.8	Semi standard non polar	33892256
Melledonol,5TMS,isomer #6	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(CO[Si](C)(C)C)C12O[Si](C)(C)C	3308.2	Semi standard non polar	33892256
Melledonol,6TMS,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(CO[Si](C)(C)C)C12O[Si](C)(C)C	3335.5	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3900.8	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3830.7	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3796.3	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3768.8	Semi standard non polar	33892256
Melledonol,1TBDMS,isomer #5	CC1=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	3782.2	Semi standard non polar	33892256
Melledonol,1TBDMS,isomer #6	CC1=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)C	3811.7	Semi standard non polar	33892256
Melledonol,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(CO)C12O	4059.9	Semi standard non polar	33892256
Melledonol,2TBDMS,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(CO)C12O	3872.3	Semi standard non polar	33892256
Melledonol,2TBDMS,isomer #11	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(CO[Si](C)(C)C(C)(C)C)C12O	3875.6	Semi standard non polar	33892256
Melledonol,2TBDMS,isomer #12	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(CO)C12O[Si](C)(C)C(C)(C)C	3911.9	Semi standard non polar	33892256
Melledonol,2TBDMS,isomer #13	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(CO[Si](C)(C)C(C)(C)C)C12O	3856.4	Semi standard non polar	33892256
Melledonol,2TBDMS,isomer #14	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(CO)C12O[Si](C)(C)C(C)(C)C	3887.0	Semi standard non polar	33892256
Melledonol,2TBDMS,isomer #15	CC1=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)C	3946.6	Semi standard non polar	33892256
Melledonol,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(CO)C12O	4011.7	Semi standard non polar	33892256
Melledonol,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(CO)C12O	3974.8	Semi standard non polar	33892256
Melledonol,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(CO[Si](C)(C)C(C)(C)C)C12O	4009.6	Semi standard non polar	33892256
Melledonol,2TBDMS,isomer #5	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(CO)C12O[Si](C)(C)C(C)(C)C	4015.8	Semi standard non polar	33892256
Melledonol,2TBDMS,isomer #6	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(CO)C12O	3912.0	Semi standard non polar	33892256
Melledonol,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[Si](C)(C)C(C)(C)C)C=C(CO)C12O	3886.1	Semi standard non polar	33892256
Melledonol,2TBDMS,isomer #8	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(CO[Si](C)(C)C(C)(C)C)C12O	3923.8	Semi standard non polar	33892256
Melledonol,2TBDMS,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)C=C(CO)C12O[Si](C)(C)C(C)(C)C	3952.4	Semi standard non polar	33892256
Melledonol,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(CO)C12O	4106.4	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #10	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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4130.3	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #11	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(CO)C12O	3999.0	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #12	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(CO[Si](C)(C)C(C)(C)C)C12O	4004.3	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #13	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(CO)C12O[Si](C)(C)C(C)(C)C	4037.3	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #14	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(CO[Si](C)(C)C(C)(C)C)C12O	3988.6	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #15	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(CO)C12O[Si](C)(C)C(C)(C)C	4022.6	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #16	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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4078.2	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #17	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(CO[Si](C)(C)C(C)(C)C)C12O	3975.4	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #18	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(CO)C12O[Si](C)(C)C(C)(C)C	4005.3	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #19	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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4049.4	Semi standard non polar	33892256
Melledonol,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(CO)C12O	4071.7	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #20	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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4024.8	Semi standard non polar	33892256
Melledonol,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(CO[Si](C)(C)C(C)(C)C)C12O	4105.3	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #4	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(CO)C12O[Si](C)(C)C(C)(C)C	4126.5	Semi standard non polar	33892256
Melledonol,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[Si](C)(C)C(C)(C)C)C=C(CO)C12O	4080.9	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #6	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(CO[Si](C)(C)C(C)(C)C)C12O	4083.4	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #7	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(CO)C12O[Si](C)(C)C(C)(C)C	4112.5	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #8	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(CO[Si](C)(C)C(C)(C)C)C12O	4066.5	Semi standard non polar	33892256
Melledonol,3TBDMS,isomer #9	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(CO)C12O[Si](C)(C)C(C)(C)C	4085.5	Semi standard non polar	33892256
Melledonol,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(CO)C12O	4180.6	Semi standard non polar	33892256
Melledonol,4TBDMS,isomer #10	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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4231.3	Semi standard non polar	33892256
Melledonol,4TBDMS,isomer #11	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(CO[Si](C)(C)C(C)(C)C)C12O	4104.5	Semi standard non polar	33892256
Melledonol,4TBDMS,isomer #12	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(CO)C12O[Si](C)(C)C(C)(C)C	4139.0	Semi standard non polar	33892256
Melledonol,4TBDMS,isomer #13	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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4166.3	Semi standard non polar	33892256
Melledonol,4TBDMS,isomer #14	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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4144.9	Semi standard non polar	33892256
Melledonol,4TBDMS,isomer #15	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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4136.5	Semi standard non polar	33892256
Melledonol,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(CO[Si](C)(C)C(C)(C)C)C12O	4201.5	Semi standard non polar	33892256
Melledonol,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[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C(C)(C)C	4223.4	Semi standard non polar	33892256
Melledonol,4TBDMS,isomer #4	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(CO[Si](C)(C)C(C)(C)C)C12O	4166.9	Semi standard non polar	33892256
Melledonol,4TBDMS,isomer #5	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(CO)C12O[Si](C)(C)C(C)(C)C	4197.0	Semi standard non polar	33892256
Melledonol,4TBDMS,isomer #6	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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4232.7	Semi standard non polar	33892256
Melledonol,4TBDMS,isomer #7	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(CO[Si](C)(C)C(C)(C)C)C12O	4196.0	Semi standard non polar	33892256
Melledonol,4TBDMS,isomer #8	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(CO)C12O[Si](C)(C)C(C)(C)C	4219.4	Semi standard non polar	33892256
Melledonol,4TBDMS,isomer #9	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(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4241.5	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 - Melledonol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-9760200000-0c16673c1cdc548b2651	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melledonol GC-MS (3 TMS) - 70eV, Positive	splash10-03di-1019001000-e9e8ccdc8e3ffe763cd9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melledonol 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 - Melledonol 10V, Positive-QTOF	splash10-014j-0235900000-39399a494689ecf33843	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonol 20V, Positive-QTOF	splash10-0fr2-0849600000-acf6a67218c29f4534ce	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonol 40V, Positive-QTOF	splash10-0udj-2951000000-6c39c25be5b1544d176c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonol 10V, Negative-QTOF	splash10-00lr-0311900000-80e83d775e286ef53b3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonol 20V, Negative-QTOF	splash10-01b9-0854900000-e5bc3223eec12ce19618	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonol 40V, Negative-QTOF	splash10-00di-1930000000-d28399bc0216845769d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonol 10V, Positive-QTOF	splash10-00kk-0563900000-662cb56a6c485262e6d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonol 20V, Positive-QTOF	splash10-0f6t-2976300000-971ed00d730521abab49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonol 40V, Positive-QTOF	splash10-0zg0-3900000000-073cc23ea71c45f45723	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonol 10V, Negative-QTOF	splash10-001i-0200900000-f0f91d6485b7fdb67500	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonol 20V, Negative-QTOF	splash10-0089-1930600000-d866a0e9ad5f642a3e34	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonol 40V, Negative-QTOF	splash10-00yl-9711000000-7e5127992df1b28aefee	2021-09-24	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

FDB014666

KNApSAcK ID

C00021460

Chemspider ID

35014040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75224910

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1852291

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 Melledonol (HMDB0035884)

MOL for HMDB0035884 (Melledonol)

3D MOL for HMDB0035884 (Melledonol)

3D SDF for HMDB0035884 (Melledonol)

3D-SDF for HMDB0035884 (Melledonol)

PDB for HMDB0035884 (Melledonol)

3D PDB for HMDB0035884 (Melledonol)

SMILES for HMDB0035884 (Melledonol)

INCHI for HMDB0035884 (Melledonol)

Structure for HMDB0035884 (Melledonol)

3D Structure for HMDB0035884 (Melledonol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra