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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:17:03 UTC

Update Date

2022-03-07 02:55:10 UTC

HMDB ID

HMDB0037041

Secondary Accession Numbers

HMDB37041

Metabolite Identification

Common Name

Melleolide C

Description

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

Structure

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


  Mrv0541 05061309312D          

 32 35  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
   -3.8712    0.2519    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
   -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
   -3.3099    0.8565    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
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23  8  1  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31  5  1  0  0  0  0
 31 14  1  0  0  0  0
 32 16  1  0  0  0  0
 32 20  1  0  0  0  0
M  END

HMDB0037041
     RDKit          3D
Melleolide C
 64 67  0  0  0  0  0  0  0  0999 V2000
    8.2283   -1.2851    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9048   -0.3913    0.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -0.0289    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -0.5842    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908   -0.2138    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -0.8391    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    0.6870   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    1.0013   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    1.8112   -2.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.4687   -0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    0.7478   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -0.5369   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -0.4854    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -1.4195    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.6721   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -1.3162    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -2.7004    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730   -0.9393    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545   -0.9451    2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662   -1.9224   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    0.4122    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    0.4868   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608    0.4570   -2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    1.8207   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    2.0065   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    3.4361    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    3.6347   -0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    0.8823    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    1.0859    1.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649    1.2487   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    2.1492   -2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432    0.8726   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072   -2.3456    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943   -1.0402    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4327   -1.2742    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -1.3026    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -1.5135    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -1.4588    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -0.0244    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    1.4825   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -1.4269   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.4867   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -0.8368    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -2.0910    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -2.0111    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -1.4039   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -1.1008    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -3.2328    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0323   -1.4619    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369    0.0812    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6063   -1.5273    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -2.1301   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7902   -2.8524    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5141   -1.5210   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776    0.5005   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    1.2390    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -0.4658   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    2.6868   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    3.4499    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    4.1576   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    4.0381   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    1.0719    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    2.5735   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    1.2977   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 30 32  2  0
 32  3  1  0
 28 11  1  0
 28 13  1  0
 22 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
M  END


  Mrv0541 05061309312D          

 32 35  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
   -3.8712    0.2519    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
   -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
   -3.3099    0.8565    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
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23  8  1  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31  5  1  0  0  0  0
 31 14  1  0  0  0  0
 32 16  1  0  0  0  0
 32 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037041

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO)C23O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,16,18-19,25-27,29-30H,9-11H2,1-5H3

> <INCHI_KEY>
XXMVVKDVYBWXPQ-UHFFFAOYSA-N

> <FORMULA>
C24H32O8

> <MOLECULAR_WEIGHT>
448.5061

> <EXACT_MASS>
448.209718

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.288087329334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <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-hydroxy-4-methoxy-6-methylbenzoate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.668975393333334

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.86551010760936

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.762842871934216

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7719665684205426

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
116.37979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-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-hydroxy-4-methoxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037041
     RDKit          3D
Melleolide C
 64 67  0  0  0  0  0  0  0  0999 V2000
    8.2283   -1.2851    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9048   -0.3913    0.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -0.0289    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -0.5842    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908   -0.2138    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -0.8391    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    0.6870   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    1.0013   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    1.8112   -2.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.4687   -0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    0.7478   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -0.5369   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -0.4854    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -1.4195    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.6721   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -1.3162    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -2.7004    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730   -0.9393    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545   -0.9451    2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662   -1.9224   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    0.4122    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    0.4868   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608    0.4570   -2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    1.8207   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    2.0065   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    3.4361    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    3.6347   -0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    0.8823    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    1.0859    1.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649    1.2487   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    2.1492   -2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432    0.8726   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072   -2.3456    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943   -1.0402    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4327   -1.2742    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -1.3026    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -1.5135    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -1.4588    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -0.0244    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    1.4825   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -1.4269   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.4867   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -0.8368    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -2.0910    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -2.0111    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -1.4039   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -1.1008    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -3.2328    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0323   -1.4619    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369    0.0812    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6063   -1.5273    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -2.1301   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7902   -2.8524    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5141   -1.5210   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776    0.5005   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    1.2390    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -0.4658   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    2.6868   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    3.4499    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    4.1576   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    4.0381   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    1.0719    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    2.5735   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    1.2977   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 30 32  2  0
 32  3  1  0
 28 11  1  0
 28 13  1  0
 22 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  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      -7.226   0.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.224  -0.216   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.630   2.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.939   3.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.195  -0.292   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.581   4.497   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.275   1.682   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.722  -0.559   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.400   3.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.677   1.256   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.128   2.042   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.376   1.012   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.675   0.570   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.038   0.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.110  -0.521   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.173   0.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.493   0.158   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.499   0.528   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.758   1.946   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.680   1.832   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.042   4.440   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      -6.178   1.599   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.875   1.356   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   31                                                            
CONECT    6   12   14                                                       
CONECT    7   14   15                                                       
CONECT    8   13   23                                                       
CONECT    9   16   22                                                       
CONECT   10   13   25                                                       
CONECT   11   21   23                                                       
CONECT   12    1    6   17                                                  
CONECT   13    8   10   24                                                  
CONECT   14    6    7   31                                                  
CONECT   15    7   17   26                                                  
CONECT   16    9   24   32                                                  
CONECT   17   12   15   20                                                  
CONECT   18   19   22   23                                                  
CONECT   19   18   21   27                                                  
CONECT   20   17   28   32                                                  
CONECT   21    2    3   11   19                                             
CONECT   22    4    9   18   24                                             
CONECT   23    8   11   18   29                                             
CONECT   24   13   16   22   30                                             
CONECT   25   10                                                            
CONECT   26   15                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31    5   14                                                       
CONECT   32   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0037041
HETATM    1  C1  UNL     1       8.228  -1.285   1.471  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.905  -0.391   0.459  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.640  -0.029   0.033  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.551  -0.584   0.643  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.291  -0.214   0.209  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.117  -0.839   0.903  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.069   0.687  -0.808  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.708   1.001  -1.183  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.479   1.811  -2.100  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.584   0.469  -0.599  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.270   0.748  -0.931  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.457  -0.537  -1.313  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.240  -0.485   0.017  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.607  -1.419   1.032  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.685  -0.672  -0.226  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.417  -1.316   0.925  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.359  -2.700   0.744  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.873  -0.939   0.720  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.655  -0.945   2.012  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.566  -1.922  -0.215  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.851   0.412   0.074  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.502   0.487  -0.592  1.00  0.00           C  
HETATM   23  O5  UNL     1      -3.761   0.457  -2.015  1.00  0.00           O  
HETATM   24  C19 UNL     1      -2.887   1.821  -0.416  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.656   2.007  -0.074  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.105   3.436   0.084  1.00  0.00           C  
HETATM   27  O6  UNL     1      -0.048   3.635  -0.800  1.00  0.00           O  
HETATM   28  C22 UNL     1      -0.736   0.882   0.179  1.00  0.00           C  
HETATM   29  O7  UNL     1      -0.157   1.086   1.449  1.00  0.00           O  
HETATM   30  C23 UNL     1       5.165   1.249  -1.426  1.00  0.00           C  
HETATM   31  O8  UNL     1       5.104   2.149  -2.440  1.00  0.00           O  
HETATM   32  C24 UNL     1       6.443   0.873  -0.985  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.307  -2.346   1.112  1.00  0.00           H  
HETATM   34  H2  UNL     1       9.194  -1.040   1.974  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.433  -1.274   2.241  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.612  -1.303   1.448  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.461  -1.514   1.730  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.504  -1.459   0.245  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.574  -0.024   1.426  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.106   1.483  -1.747  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.196  -1.427  -1.353  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.108  -0.487  -2.181  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.073  -0.837   1.819  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.283  -2.091   1.538  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.160  -2.011   0.503  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.751  -1.404  -1.111  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.025  -1.101   1.913  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.700  -3.233   1.475  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.032  -1.462   2.763  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.837   0.081   2.383  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.606  -1.527   1.935  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.908  -2.130  -1.087  1.00  0.00           H  
HETATM   53  H21 UNL     1      -5.790  -2.852   0.332  1.00  0.00           H  
HETATM   54  H22 UNL     1      -6.514  -1.521  -0.598  1.00  0.00           H  
HETATM   55  H23 UNL     1      -5.678   0.501  -0.664  1.00  0.00           H  
HETATM   56  H24 UNL     1      -5.008   1.239   0.798  1.00  0.00           H  
HETATM   57  H25 UNL     1      -3.552  -0.466  -2.330  1.00  0.00           H  
HETATM   58  H26 UNL     1      -3.562   2.687  -0.600  1.00  0.00           H  
HETATM   59  H27 UNL     1      -0.683   3.450   1.095  1.00  0.00           H  
HETATM   60  H28 UNL     1      -1.888   4.158  -0.117  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.441   4.038  -1.624  1.00  0.00           H  
HETATM   62  H30 UNL     1      -0.818   1.072   2.158  1.00  0.00           H  
HETATM   63  H31 UNL     1       4.388   2.574  -2.928  1.00  0.00           H  
HETATM   64  H32 UNL     1       7.328   1.298  -1.453  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6    7    7
CONECT    6   37   38   39
CONECT    7    8   30
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   28   40
CONECT   12   13   41   42
CONECT   13   14   15   28
CONECT   14   43   44   45
CONECT   15   16   22   46
CONECT   16   17   18   47
CONECT   17   48
CONECT   18   19   20   21
CONECT   19   49   50   51
CONECT   20   52   53   54
CONECT   21   22   55   56
CONECT   22   23   24
CONECT   23   57
CONECT   24   25   25   58
CONECT   25   26   28
CONECT   26   27   59   60
CONECT   27   61
CONECT   28   29
CONECT   29   62
CONECT   30   31   32   32
CONECT   31   63
CONECT   32   64
END

HMDB0037041
     RDKit          3D
Melleolide C
 64 67  0  0  0  0  0  0  0  0999 V2000
    8.2283   -1.2851    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9048   -0.3913    0.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -0.0289    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -0.5842    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908   -0.2138    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -0.8391    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    0.6870   -0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    1.0013   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    1.8112   -2.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.4687   -0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    0.7478   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -0.5369   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -0.4854    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -1.4195    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.6721   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -1.3162    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -2.7004    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730   -0.9393    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545   -0.9451    2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662   -1.9224   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    0.4122    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    0.4868   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608    0.4570   -2.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    1.8207   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    2.0065   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    3.4361    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    3.6347   -0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    0.8823    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    1.0859    1.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649    1.2487   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    2.1492   -2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432    0.8726   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072   -2.3456    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943   -1.0402    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4327   -1.2742    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -1.3026    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -1.5135    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -1.4588    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -0.0244    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    1.4825   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -1.4269   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.4867   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -0.8368    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -2.0910    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -2.0111    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -1.4039   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -1.1008    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -3.2328    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0323   -1.4619    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8369    0.0812    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6063   -1.5273    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -2.1301   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7902   -2.8524    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5141   -1.5210   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776    0.5005   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    1.2390    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516   -0.4658   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    2.6868   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    3.4499    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    4.1576   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    4.0381   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    1.0719    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    2.5735   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    1.2977   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  1  0
 30 32  2  0
 32  3  1  0
 28 11  1  0
 28 13  1  0
 22 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  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-hydroxy-4-methoxy-6-methylbenzoic acid	HMDB

Chemical Formula

C₂₄H₃₂O₈

Average Molecular Weight

448.5061

Monoisotopic Molecular Weight

448.209718

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-hydroxy-4-methoxy-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-hydroxy-4-methoxy-6-methylbenzoate

CAS Registry Number

101901-56-8

SMILES

COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO)C23O)C(C)=C1

InChI Identifier

InChI=1S/C24H32O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,16,18-19,25-27,29-30H,9-11H2,1-5H3

InChI Key

XXMVVKDVYBWXPQ-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-methoxybenzoic acid or derivatives
O-hydroxybenzoic acid ester
Methoxyphenol
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Methoxybenzene
Phenoxy compound
Benzoyl
M-cresol
Phenol ether
Anisole
Toluene
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Cyclobutanol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037041)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037041)

Source

Endogenous

Endogenous (HMDB: HMDB0037041)

Plant

Plant (HMDB: HMDB0037041)

Animal

Animal (HMDB: HMDB0037041)

Exogenous

Food

Food (HMDB: HMDB0037041)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037041)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037041)

Cellular process

Cell signaling (HMDB: HMDB0037041)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037041)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037041)

Nutrient

Nutrient (HMDB: HMDB0037041)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037041)

Emulsifier (HMDB: HMDB0037041)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	78 - 80 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	1.11	ALOGPS
logP	1.67	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.38 m³·mol⁻¹	ChemAxon
Polarizability	47.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.109	31661259
DarkChem	[M-H]-	202.41	31661259
DeepCCS	[M-2H]-	244.361	30932474
DeepCCS	[M+Na]+	219.785	30932474
AllCCS	[M+H]+	205.0	32859911
AllCCS	[M+H-H2O]+	203.1	32859911
AllCCS	[M+NH4]+	206.8	32859911
AllCCS	[M+Na]+	207.3	32859911
AllCCS	[M-H]-	204.6	32859911
AllCCS	[M+Na-2H]-	205.6	32859911
AllCCS	[M+HCOO]-	206.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melleolide C	COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO)C23O)C(C)=C1	4139.6	Standard polar	33892256
Melleolide C	COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO)C23O)C(C)=C1	3238.5	Standard non polar	33892256
Melleolide C	COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO)C23O)C(C)=C1	3453.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melleolide C,1TMS,isomer #1	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO)C23O)C(O[Si](C)(C)C)=C1	3593.4	Semi standard non polar	33892256
Melleolide C,1TMS,isomer #2	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O)C=C(CO)C23O)C(O)=C1	3531.4	Semi standard non polar	33892256
Melleolide C,1TMS,isomer #3	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO)C23O)C(O)=C1	3502.8	Semi standard non polar	33892256
Melleolide C,1TMS,isomer #4	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C)C23O)C(O)=C1	3518.4	Semi standard non polar	33892256
Melleolide C,1TMS,isomer #5	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO)C23O[Si](C)(C)C)C(O)=C1	3550.2	Semi standard non polar	33892256
Melleolide C,2TMS,isomer #1	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O)C=C(CO)C23O)C(O[Si](C)(C)C)=C1	3453.9	Semi standard non polar	33892256
Melleolide C,2TMS,isomer #10	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C)C23O[Si](C)(C)C)C(O)=C1	3428.3	Semi standard non polar	33892256
Melleolide C,2TMS,isomer #2	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO)C23O)C(O[Si](C)(C)C)=C1	3421.1	Semi standard non polar	33892256
Melleolide C,2TMS,isomer #3	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C)C23O)C(O[Si](C)(C)C)=C1	3452.8	Semi standard non polar	33892256
Melleolide C,2TMS,isomer #4	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3468.4	Semi standard non polar	33892256
Melleolide C,2TMS,isomer #5	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO)C23O)C(O)=C1	3397.8	Semi standard non polar	33892256
Melleolide C,2TMS,isomer #6	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C)C23O)C(O)=C1	3381.6	Semi standard non polar	33892256
Melleolide C,2TMS,isomer #7	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O)C=C(CO)C23O[Si](C)(C)C)C(O)=C1	3414.9	Semi standard non polar	33892256
Melleolide C,2TMS,isomer #8	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C23O)C(O)=C1	3354.0	Semi standard non polar	33892256
Melleolide C,2TMS,isomer #9	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO)C23O[Si](C)(C)C)C(O)=C1	3392.5	Semi standard non polar	33892256
Melleolide C,3TMS,isomer #1	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO)C23O)C(O[Si](C)(C)C)=C1	3352.3	Semi standard non polar	33892256
Melleolide C,3TMS,isomer #10	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C23O[Si](C)(C)C)C(O)=C1	3324.9	Semi standard non polar	33892256
Melleolide C,3TMS,isomer #2	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C)C23O)C(O[Si](C)(C)C)=C1	3348.3	Semi standard non polar	33892256
Melleolide C,3TMS,isomer #3	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O)C=C(CO)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3372.6	Semi standard non polar	33892256
Melleolide C,3TMS,isomer #4	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C23O)C(O[Si](C)(C)C)=C1	3316.3	Semi standard non polar	33892256
Melleolide C,3TMS,isomer #5	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3358.5	Semi standard non polar	33892256
Melleolide C,3TMS,isomer #6	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3392.9	Semi standard non polar	33892256
Melleolide C,3TMS,isomer #7	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C23O)C(O)=C1	3290.2	Semi standard non polar	33892256
Melleolide C,3TMS,isomer #8	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO)C23O[Si](C)(C)C)C(O)=C1	3323.6	Semi standard non polar	33892256
Melleolide C,3TMS,isomer #9	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C)C23O[Si](C)(C)C)C(O)=C1	3349.2	Semi standard non polar	33892256
Melleolide C,4TMS,isomer #1	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C23O)C(O[Si](C)(C)C)=C1	3277.0	Semi standard non polar	33892256
Melleolide C,4TMS,isomer #2	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3323.6	Semi standard non polar	33892256
Melleolide C,4TMS,isomer #3	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3334.4	Semi standard non polar	33892256
Melleolide C,4TMS,isomer #4	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3321.0	Semi standard non polar	33892256
Melleolide C,4TMS,isomer #5	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C23O[Si](C)(C)C)C(O)=C1	3288.5	Semi standard non polar	33892256
Melleolide C,5TMS,isomer #1	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(C)CC4(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3288.5	Semi standard non polar	33892256
Melleolide C,1TBDMS,isomer #1	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO)C23O)C(O[Si](C)(C)C(C)(C)C)=C1	3823.8	Semi standard non polar	33892256
Melleolide C,1TBDMS,isomer #2	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC4(O)C=C(CO)C23O)C(O)=C1	3778.9	Semi standard non polar	33892256
Melleolide C,1TBDMS,isomer #3	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C(C)(C)C)C=C(CO)C23O)C(O)=C1	3744.6	Semi standard non polar	33892256
Melleolide C,1TBDMS,isomer #4	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C(C)(C)C)C23O)C(O)=C1	3774.1	Semi standard non polar	33892256
Melleolide C,1TBDMS,isomer #5	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO)C23O[Si](C)(C)C(C)(C)C)C(O)=C1	3786.1	Semi standard non polar	33892256
Melleolide C,2TBDMS,isomer #1	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC4(O)C=C(CO)C23O)C(O[Si](C)(C)C(C)(C)C)=C1	3902.9	Semi standard non polar	33892256
Melleolide C,2TBDMS,isomer #10	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C(C)(C)C)C23O[Si](C)(C)C(C)(C)C)C(O)=C1	3921.0	Semi standard non polar	33892256
Melleolide C,2TBDMS,isomer #2	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C(C)(C)C)C=C(CO)C23O)C(O[Si](C)(C)C(C)(C)C)=C1	3870.7	Semi standard non polar	33892256
Melleolide C,2TBDMS,isomer #3	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C(C)(C)C)C23O)C(O[Si](C)(C)C(C)(C)C)=C1	3905.1	Semi standard non polar	33892256
Melleolide C,2TBDMS,isomer #4	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO)C23O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3926.1	Semi standard non polar	33892256
Melleolide C,2TBDMS,isomer #5	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC4(O[Si](C)(C)C(C)(C)C)C=C(CO)C23O)C(O)=C1	3873.6	Semi standard non polar	33892256
Melleolide C,2TBDMS,isomer #6	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C(C)(C)C)C23O)C(O)=C1	3854.5	Semi standard non polar	33892256
Melleolide C,2TBDMS,isomer #7	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC4(O)C=C(CO)C23O[Si](C)(C)C(C)(C)C)C(O)=C1	3893.4	Semi standard non polar	33892256
Melleolide C,2TBDMS,isomer #8	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C23O)C(O)=C1	3841.9	Semi standard non polar	33892256
Melleolide C,2TBDMS,isomer #9	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C(C)(C)C)C=C(CO)C23O[Si](C)(C)C(C)(C)C)C(O)=C1	3869.3	Semi standard non polar	33892256
Melleolide C,3TBDMS,isomer #1	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC4(O[Si](C)(C)C(C)(C)C)C=C(CO)C23O)C(O[Si](C)(C)C(C)(C)C)=C1	4004.3	Semi standard non polar	33892256
Melleolide C,3TBDMS,isomer #10	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C23O[Si](C)(C)C(C)(C)C)C(O)=C1	4031.4	Semi standard non polar	33892256
Melleolide C,3TBDMS,isomer #2	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C(C)(C)C)C23O)C(O[Si](C)(C)C(C)(C)C)=C1	3999.4	Semi standard non polar	33892256
Melleolide C,3TBDMS,isomer #3	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC4(O)C=C(CO)C23O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4030.3	Semi standard non polar	33892256
Melleolide C,3TBDMS,isomer #4	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C23O)C(O[Si](C)(C)C(C)(C)C)=C1	3983.2	Semi standard non polar	33892256
Melleolide C,3TBDMS,isomer #5	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O[Si](C)(C)C(C)(C)C)C=C(CO)C23O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4011.4	Semi standard non polar	33892256
Melleolide C,3TBDMS,isomer #6	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C(C)(C)C)C23O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4049.5	Semi standard non polar	33892256
Melleolide C,3TBDMS,isomer #7	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC4(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C23O)C(O)=C1	3998.3	Semi standard non polar	33892256
Melleolide C,3TBDMS,isomer #8	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC4(O[Si](C)(C)C(C)(C)C)C=C(CO)C23O[Si](C)(C)C(C)(C)C)C(O)=C1	4024.2	Semi standard non polar	33892256
Melleolide C,3TBDMS,isomer #9	COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC4(O)C=C(CO[Si](C)(C)C(C)(C)C)C23O[Si](C)(C)C(C)(C)C)C(O)=C1	4041.1	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 - Melleolide C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9760200000-96003e71c295ae175f21	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melleolide C GC-MS (3 TMS) - 70eV, Positive	splash10-001i-1019000000-a3b6c3d27253769585e7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melleolide C 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 - Melleolide C 10V, Positive-QTOF	splash10-01qa-0120900000-0a50378a9d067de91824	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melleolide C 20V, Positive-QTOF	splash10-03yj-0520900000-1c4e8b518f46ab70d5b8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melleolide C 40V, Positive-QTOF	splash10-014j-1950100000-00fe8abda3f717479c96	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melleolide C 10V, Negative-QTOF	splash10-002b-0210900000-e9071571988ca905d978	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melleolide C 20V, Negative-QTOF	splash10-00mt-0742900000-3d079d6a5459582a3d95	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melleolide C 40V, Negative-QTOF	splash10-052r-2930000000-91f7c489449577c61c7c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melleolide C 10V, Negative-QTOF	splash10-0002-0200900000-d7f52b93756d1b5dcb1c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melleolide C 20V, Negative-QTOF	splash10-00lj-0941700000-f60d5bcaddce0d92f7a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melleolide C 40V, Negative-QTOF	splash10-000t-7952600000-ff34fbe527edb54d87d1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melleolide C 10V, Positive-QTOF	splash10-000t-0240900000-c415ba7326f05420a216	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melleolide C 20V, Positive-QTOF	splash10-01pk-0862900000-0d16a96d8b34f3a2a303	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melleolide C 40V, Positive-QTOF	splash10-000i-1901000000-da7af1212fce3c90eca9	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

FDB016023

KNApSAcK ID

C00021461

Chemspider ID

35014356

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14166113

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Melleolide C (HMDB0037041)

MOL for HMDB0037041 (Melleolide C)

3D MOL for HMDB0037041 (Melleolide C)

3D SDF for HMDB0037041 (Melleolide C)

3D-SDF for HMDB0037041 (Melleolide C)

PDB for HMDB0037041 (Melleolide C)

3D PDB for HMDB0037041 (Melleolide C)

SMILES for HMDB0037041 (Melleolide C)

INCHI for HMDB0037041 (Melleolide C)

Structure for HMDB0037041 (Melleolide C)

3D Structure for HMDB0037041 (Melleolide C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra