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Showing metabocard for 13-Hydroxy-5'-O-methylmelledonal (HMDB0035864)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:53:18 UTC
Update Date2022-03-07 02:54:40 UTC
HMDB IDHMDB0035864
Secondary Accession Numbers
  • HMDB35864
Metabolite Identification
Common Name13-Hydroxy-5'-O-methylmelledonal
Description13-Hydroxy-5'-O-methylmelledonal 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 13-Hydroxy-5'-O-methylmelledonal.
Structure
Data?1563862784
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035864 (13-Hydroxy-5'-O-methylmelledonal)


  Mrv0541 05061308452D          

 33 36  0  0  0  0            999 V2000
   -0.2606    3.0914    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
   -3.5529    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261    2.6705    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
    5.3497    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    2.4867    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
   -2.1874    2.0658    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
   -0.5788    1.6983    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
    0.2254    1.5146    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
    2.3039    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.3053    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
    0.7867    2.1192    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
   -2.9917    2.2496    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
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 24 13  1  0  0  0  0
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 32 14  1  0  0  0  0
 33 16  1  0  0  0  0
 33 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035864 (13-Hydroxy-5'-O-methylmelledonal)

HMDB0035864
     RDKit          3D
13-Hydroxy-5'-O-methylmelledonal
 63 66  0  0  0  0  0  0  0  0999 V2000
    8.1932   -1.4231   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   -1.5894   -1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468   -0.9794   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -1.0876   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -0.4751   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.6121   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    0.2860    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    0.9078    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    1.5970    2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    0.7845    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434    1.4075    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    2.2250    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    1.2309    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    1.9524    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    0.5228   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    0.9050   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    2.1124   -0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -0.2484   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909   -1.0709   -1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    0.1539   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3525    0.9913   -1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2451   -0.9604   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5577   -0.9297    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -1.6513    2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.0498    3.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1303    0.3874    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    1.1069    1.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2263    2.6983   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -0.6245   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8119    0.9975   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127   -2.1958    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6354   -2.6768    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    0.7676    3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    1.6227    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613   -0.1313    0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  2  0
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  7 31  1  0
 31 32  1  0
 31 33  2  0
 33  3  1  0
 29 11  1  0
 29 13  1  0
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  1 34  1  0
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 27 60  1  0
 30 61  1  0
 32 62  1  0
 33 63  1  0
M  END
Download

3D SDF for HMDB0035864 (13-Hydroxy-5'-O-methylmelledonal)


  Mrv0541 05061308452D          

 33 36  0  0  0  0            999 V2000
   -0.2606    3.0914    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
   -3.5529    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261    2.6705    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
    5.3497    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    2.4867    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
   -2.1874    2.0658    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
   -0.5788    1.6983    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
    0.2254    1.5146    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
    2.3039    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.3053    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
    0.7867    2.1192    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
   -2.9917    2.2496    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  5  2  0  0  0  0
 13  7  2  0  0  0  0
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 23  7  1  0  0  0  0
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 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  9  2  0  0  0  0
 26 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  4  1  0  0  0  0
 32 14  1  0  0  0  0
 33 16  1  0  0  0  0
 33 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035864

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O9/c1-12-5-14(32-4)6-15(27)17(12)20(29)33-16-8-22(3)18-19(28)21(2,11-26)10-23(18,30)7-13(9-25)24(16,22)31/h5-7,9,16,18-19,26-28,30-31H,8,10-11H2,1-4H3

> <INCHI_KEY>
GEZFFZYSQRTAPC-UHFFFAOYSA-N

> <FORMULA>
C24H30O9

> <MOLECULAR_WEIGHT>
462.4896

> <EXACT_MASS>
462.188982558

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.49236168795238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.70205174

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.736137112126219

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.762714140535078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7840343584588307

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
117.17159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035864 (13-Hydroxy-5'-O-methylmelledonal)

HMDB0035864
     RDKit          3D
13-Hydroxy-5'-O-methylmelledonal
 63 66  0  0  0  0  0  0  0  0999 V2000
    8.1932   -1.4231   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   -1.5894   -1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468   -0.9794   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -1.0876   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -0.4751   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.6121   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    0.2860    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    0.9078    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    1.5970    2.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    0.7845    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434    1.4075    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    2.2250    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    1.2309    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    1.9524    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    0.5228   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    0.9050   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    2.1124   -0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -0.2484   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909   -1.0709   -1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    0.1539   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3525    0.9913   -1.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -1.1517    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -0.9604   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -1.5025   -1.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -1.5690    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.9297    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -1.6513    2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.0498    3.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    0.4929    1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294    0.6913    3.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303    0.3874    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    1.1069    1.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369   -0.2445   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012   -0.3700   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8142   -2.1430   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3254   -1.6995   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -1.6798   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -1.2398   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    0.3594   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -1.1773   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    1.9831    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    3.2632    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    2.2440   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    2.0511    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    3.0228    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    1.4057    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    0.6643   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201    0.9773   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    2.6983   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -0.6245   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -2.1450   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319   -0.9951   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734   -0.7894   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    0.6095    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119    0.9975   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127   -2.1958    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -0.9479    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -2.4162   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -2.6449    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -2.6768    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    0.7676    3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    1.6227    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613   -0.1313    0.2972 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
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 26 29  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 31 33  2  0
 33  3  1  0
 29 11  1  0
 29 13  1  0
 23 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 30 61  1  0
 32 62  1  0
 33 63  1  0
M  END
Download

PDB for HMDB0035864 (13-Hydroxy-5'-O-methylmelledonal)

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      -0.486   5.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.023  -1.288   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.953  -0.944   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.632   3.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.035   4.985   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       9.986   0.534   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.534   4.642   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      -4.083   3.856   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      -1.080   3.170   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       0.421   2.827   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       4.301   5.859   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.407   2.015   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.675   0.570   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.846  -2.038   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.469   3.956   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.616   3.225   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.551   2.879   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.585   4.199   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.875   1.356   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   32                                                            
CONECT    5   12   14                                                       
CONECT    6   14   15                                                       
CONECT    7   13   23                                                       
CONECT    8   16   22                                                       
CONECT    9   13   25                                                       
CONECT   10   21   23                                                       
CONECT   11   21   26                                                       
CONECT   12    1    5   17                                                  
CONECT   13    7    9   24                                                  
CONECT   14    5    6   32                                                  
CONECT   15    6   17   27                                                  
CONECT   16    8   24   33                                                  
CONECT   17   12   15   20                                                  
CONECT   18   19   22   23                                                  
CONECT   19   18   21   28                                                  
CONECT   20   17   29   33                                                  
CONECT   21    2   10   11   19                                             
CONECT   22    3    8   18   24                                             
CONECT   23    7   10   18   30                                             
CONECT   24   13   16   22   31                                             
CONECT   25    9                                                            
CONECT   26   11                                                            
CONECT   27   15                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32    4   14                                                       
CONECT   33   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END
Download

3D PDB for HMDB0035864 (13-Hydroxy-5'-O-methylmelledonal)

COMPND    HMDB0035864
HETATM    1  C1  UNL     1       8.193  -1.423  -1.415  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.864  -1.589  -1.861  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.847  -0.979  -1.135  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.525  -1.088  -1.496  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.534  -0.475  -0.762  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.121  -0.612  -1.181  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.806   0.286   0.382  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.713   0.908   1.112  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.906   1.597   2.138  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.384   0.784   0.729  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.343   1.408   1.467  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.570   2.225   0.640  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.686   1.231   0.882  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.789   1.952   1.647  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.125   0.523  -0.350  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.449   0.905  -0.912  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.960   2.112  -0.531  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.399  -0.248  -0.710  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.591  -1.071  -1.987  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.759   0.154  -0.248  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.353   0.991  -1.161  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.669  -1.152   0.260  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.245  -0.960  -0.188  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.174  -1.503  -1.488  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.229  -1.569   0.629  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.558  -0.930   1.547  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.478  -1.651   2.343  1.00  0.00           C  
HETATM   28  O7  UNL     1       1.118  -1.050   3.215  1.00  0.00           O  
HETATM   29  C22 UNL     1      -0.806   0.493   1.818  1.00  0.00           C  
HETATM   30  O8  UNL     1      -1.129   0.691   3.187  1.00  0.00           O  
HETATM   31  C23 UNL     1       5.130   0.387   0.734  1.00  0.00           C  
HETATM   32  O9  UNL     1       5.514   1.107   1.836  1.00  0.00           O  
HETATM   33  C24 UNL     1       6.137  -0.244  -0.026  1.00  0.00           C  
HETATM   34  H1  UNL     1       8.501  -0.370  -1.568  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.814  -2.143  -2.006  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.325  -1.700  -0.355  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.305  -1.680  -2.388  1.00  0.00           H  
HETATM   38  H5  UNL     1       2.091  -1.240  -2.129  1.00  0.00           H  
HETATM   39  H6  UNL     1       1.716   0.359  -1.508  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.499  -1.177  -0.475  1.00  0.00           H  
HETATM   41  H8  UNL     1       0.696   1.983   2.344  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.776   3.263   1.023  1.00  0.00           H  
HETATM   43  H10 UNL     1      -0.294   2.244  -0.439  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.466   2.051   2.718  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.888   3.023   1.317  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.739   1.406   1.679  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.303   0.664  -1.117  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.320   0.977  -2.036  1.00  0.00           H  
HETATM   49  H16 UNL     1      -4.226   2.698  -1.258  1.00  0.00           H  
HETATM   50  H17 UNL     1      -3.932  -0.624  -2.751  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.394  -2.145  -1.823  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.632  -0.995  -2.370  1.00  0.00           H  
HETATM   53  H20 UNL     1      -6.373  -0.789  -0.138  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.794   0.609   0.764  1.00  0.00           H  
HETATM   55  H22 UNL     1      -5.812   0.998  -1.984  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.013  -2.196   0.071  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.861  -0.948   1.311  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.783  -2.416  -1.473  1.00  0.00           H  
HETATM   59  H26 UNL     1      -1.013  -2.645   0.460  1.00  0.00           H  
HETATM   60  H27 UNL     1       0.635  -2.677   2.131  1.00  0.00           H  
HETATM   61  H28 UNL     1      -0.295   0.768   3.731  1.00  0.00           H  
HETATM   62  H29 UNL     1       5.048   1.623   2.512  1.00  0.00           H  
HETATM   63  H30 UNL     1       7.161  -0.131   0.297  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   37
CONECT    5    6    7    7
CONECT    6   38   39   40
CONECT    7    8   31
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   29   41
CONECT   12   13   42   43
CONECT   13   14   15   29
CONECT   14   44   45   46
CONECT   15   16   23   47
CONECT   16   17   18   48
CONECT   17   49
CONECT   18   19   20   22
CONECT   19   50   51   52
CONECT   20   21   53   54
CONECT   21   55
CONECT   22   23   56   57
CONECT   23   24   25
CONECT   24   58
CONECT   25   26   26   59
CONECT   26   27   29
CONECT   27   28   28   60
CONECT   29   30
CONECT   30   61
CONECT   31   32   33   33
CONECT   32   62
CONECT   33   63
END
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SMILES for HMDB0035864 (13-Hydroxy-5'-O-methylmelledonal)

COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O)C(C)=C1
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INCHI for HMDB0035864 (13-Hydroxy-5'-O-methylmelledonal)

InChI=1S/C24H30O9/c1-12-5-14(32-4)6-15(27)17(12)20(29)33-16-8-22(3)18-19(28)21(2,11-26)10-23(18,30)7-13(9-25)24(16,22)31/h5-7,9,16,18-19,26-28,30-31H,8,10-11H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
15-Hydroxy-5'-O-methylmelledonalHMDB
3-Formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoic acidGenerator
Chemical FormulaC24H30O9
Average Molecular Weight462.4896
Monoisotopic Molecular Weight462.188982558
IUPAC Name3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate
Traditional Name3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate
CAS Registry Number112471-06-4
SMILES
COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O)C(C)=C1
InChI Identifier
InChI=1S/C24H30O9/c1-12-5-14(32-4)6-15(27)17(12)20(29)33-16-8-22(3)18-19(28)21(2,11-26)10-23(18,30)7-13(9-25)24(16,22)31/h5-7,9,16,18-19,26-28,30-31H,8,10-11H2,1-4H3
InChI KeyGEZFFZYSQRTAPC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentMelleolides and analogues
Alternative Parents
Substituents
  • Melleolide-skeleton
  • O-hydroxybenzoic acid ester
  • P-methoxybenzoic acid or derivatives
  • Methoxyphenol
  • Benzoate ester
  • Salicylic acid or derivatives
  • Benzoic acid or derivatives
  • Benzoyl
  • Phenoxy compound
  • M-cresol
  • Phenol ether
  • Anisole
  • Methoxybenzene
  • Toluene
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Cyclobutanol
  • Carboxylic acid derivative
  • Ether
  • Polyol
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aldehyde
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point174 - 176 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP0.8ALOGPS
logP0.7ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity117.17 m³·mol⁻¹ChemAxon
Polarizability47.49 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+206.9131661259
DarkChem[M-H]-203.82331661259
DeepCCS[M-2H]-242.53530932474
DeepCCS[M+Na]+217.95930932474
AllCCS[M+H]+206.832859911
AllCCS[M+H-H2O]+204.932859911
AllCCS[M+NH4]+208.532859911
AllCCS[M+Na]+209.032859911
AllCCS[M-H]-204.632859911
AllCCS[M+Na-2H]-205.632859911
AllCCS[M+HCOO]-206.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
13-Hydroxy-5'-O-methylmelledonalCOC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O)C(C)=C14762.0Standard polar33892256
13-Hydroxy-5'-O-methylmelledonalCOC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O)C(C)=C13337.3Standard non polar33892256
13-Hydroxy-5'-O-methylmelledonalCOC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O)C(C)=C13644.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
13-Hydroxy-5'-O-methylmelledonal,1TMS,isomer #1COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O)C(O[Si](C)(C)C)=C13821.1Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,1TMS,isomer #2COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO)CC4(O)C=C(C=O)C23O)C(O)=C13738.8Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,1TMS,isomer #3COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C)CC4(O)C=C(C=O)C23O)C(O)=C13744.6Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,1TMS,isomer #4COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O[Si](C)(C)C)C=C(C=O)C23O)C(O)=C13765.7Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,1TMS,isomer #5COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O[Si](C)(C)C)C(O)=C13823.5Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TMS,isomer #1COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO)CC4(O)C=C(C=O)C23O)C(O[Si](C)(C)C)=C13603.9Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TMS,isomer #10COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O[Si](C)(C)C)C=C(C=O)C23O[Si](C)(C)C)C(O)=C13653.8Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TMS,isomer #2COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C)CC4(O)C=C(C=O)C23O)C(O[Si](C)(C)C)=C13618.6Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TMS,isomer #3COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O[Si](C)(C)C)C=C(C=O)C23O)C(O[Si](C)(C)C)=C13627.8Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TMS,isomer #4COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C13706.8Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TMS,isomer #5COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)CC4(O)C=C(C=O)C23O)C(O)=C13536.4Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TMS,isomer #6COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO)CC4(O[Si](C)(C)C)C=C(C=O)C23O)C(O)=C13581.9Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TMS,isomer #7COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO)CC4(O)C=C(C=O)C23O[Si](C)(C)C)C(O)=C13617.5Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TMS,isomer #8COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C)CC4(O[Si](C)(C)C)C=C(C=O)C23O)C(O)=C13588.1Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TMS,isomer #9COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C)CC4(O)C=C(C=O)C23O[Si](C)(C)C)C(O)=C13607.6Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TMS,isomer #1COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)CC4(O)C=C(C=O)C23O)C(O[Si](C)(C)C)=C13448.5Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TMS,isomer #10COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C)CC4(O[Si](C)(C)C)C=C(C=O)C23O[Si](C)(C)C)C(O)=C13503.9Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TMS,isomer #2COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO)CC4(O[Si](C)(C)C)C=C(C=O)C23O)C(O[Si](C)(C)C)=C13492.9Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TMS,isomer #3COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO)CC4(O)C=C(C=O)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C13523.0Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TMS,isomer #4COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C)CC4(O[Si](C)(C)C)C=C(C=O)C23O)C(O[Si](C)(C)C)=C13503.3Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TMS,isomer #5COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C)CC4(O)C=C(C=O)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C13519.6Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TMS,isomer #6COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O[Si](C)(C)C)C=C(C=O)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C13570.7Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TMS,isomer #7COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)CC4(O[Si](C)(C)C)C=C(C=O)C23O)C(O)=C13443.8Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TMS,isomer #8COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)CC4(O)C=C(C=O)C23O[Si](C)(C)C)C(O)=C13443.8Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TMS,isomer #9COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO)CC4(O[Si](C)(C)C)C=C(C=O)C23O[Si](C)(C)C)C(O)=C13504.0Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,4TMS,isomer #1COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)CC4(O[Si](C)(C)C)C=C(C=O)C23O)C(O[Si](C)(C)C)=C13396.0Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,4TMS,isomer #2COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)CC4(O)C=C(C=O)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C13401.7Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,4TMS,isomer #3COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO)CC4(O[Si](C)(C)C)C=C(C=O)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C13457.4Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,4TMS,isomer #4COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C)CC4(O[Si](C)(C)C)C=C(C=O)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C13466.1Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,4TMS,isomer #5COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)CC4(O[Si](C)(C)C)C=C(C=O)C23O[Si](C)(C)C)C(O)=C13407.5Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,5TMS,isomer #1COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)CC4(O[Si](C)(C)C)C=C(C=O)C23O[Si](C)(C)C)C(O[Si](C)(C)C)=C13399.3Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,1TBDMS,isomer #1COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O)C(O[Si](C)(C)C(C)(C)C)=C14039.5Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,1TBDMS,isomer #2COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(CO)CC4(O)C=C(C=O)C23O)C(O)=C13973.3Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,1TBDMS,isomer #3COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C(C)(C)C)CC4(O)C=C(C=O)C23O)C(O)=C13966.9Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,1TBDMS,isomer #4COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O[Si](C)(C)C(C)(C)C)C=C(C=O)C23O)C(O)=C13986.0Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,1TBDMS,isomer #5COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(O)=C14055.1Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TBDMS,isomer #1COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(CO)CC4(O)C=C(C=O)C23O)C(O[Si](C)(C)C(C)(C)C)=C14060.5Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TBDMS,isomer #10COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O[Si](C)(C)C(C)(C)C)C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(O)=C14122.6Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TBDMS,isomer #2COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C(C)(C)C)CC4(O)C=C(C=O)C23O)C(O[Si](C)(C)C(C)(C)C)=C14061.0Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TBDMS,isomer #3COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O[Si](C)(C)C(C)(C)C)C=C(C=O)C23O)C(O[Si](C)(C)C(C)(C)C)=C14077.6Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TBDMS,isomer #4COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C14168.8Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TBDMS,isomer #5COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)CC4(O)C=C(C=O)C23O)C(O)=C13999.6Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TBDMS,isomer #6COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(CO)CC4(O[Si](C)(C)C(C)(C)C)C=C(C=O)C23O)C(O)=C14053.6Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TBDMS,isomer #7COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(CO)CC4(O)C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(O)=C14096.6Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TBDMS,isomer #8COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C(C)(C)C)CC4(O[Si](C)(C)C(C)(C)C)C=C(C=O)C23O)C(O)=C14043.3Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,2TBDMS,isomer #9COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C(C)(C)C)CC4(O)C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(O)=C14084.4Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TBDMS,isomer #1COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)CC4(O)C=C(C=O)C23O)C(O[Si](C)(C)C(C)(C)C)=C14088.1Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TBDMS,isomer #10COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C(C)(C)C)CC4(O[Si](C)(C)C(C)(C)C)C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(O)=C14172.6Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TBDMS,isomer #2COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(CO)CC4(O[Si](C)(C)C(C)(C)C)C=C(C=O)C23O)C(O[Si](C)(C)C(C)(C)C)=C14138.3Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TBDMS,isomer #3COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(CO)CC4(O)C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C14176.2Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TBDMS,isomer #4COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C(C)(C)C)CC4(O[Si](C)(C)C(C)(C)C)C=C(C=O)C23O)C(O[Si](C)(C)C(C)(C)C)=C14133.4Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TBDMS,isomer #5COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO[Si](C)(C)C(C)(C)C)CC4(O)C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C14162.5Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TBDMS,isomer #6COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O[Si](C)(C)C(C)(C)C)C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C14212.0Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TBDMS,isomer #7COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)CC4(O[Si](C)(C)C(C)(C)C)C=C(C=O)C23O)C(O)=C14115.2Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TBDMS,isomer #8COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)CC4(O)C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(O)=C14112.8Semi standard non polar33892256
13-Hydroxy-5'-O-methylmelledonal,3TBDMS,isomer #9COC1=CC(C)=C(C(=O)OC2CC3(C)C4C(O[Si](C)(C)C(C)(C)C)C(C)(CO)CC4(O[Si](C)(C)C(C)(C)C)C=C(C=O)C23O[Si](C)(C)C(C)(C)C)C(O)=C14176.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-6961300000-509cc4e835a45e3064662017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal GC-MS (3 TMS) - 70eV, Positivesplash10-0002-1019203000-1d10eab92679245a633d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal 10V, Positive-QTOFsplash10-01r2-0110900000-383918c9c03f8307676c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal 20V, Positive-QTOFsplash10-00os-0520900000-27332f80939f7767861a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal 40V, Positive-QTOFsplash10-02u0-1950200000-58ff66172d77897983702015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal 10V, Negative-QTOFsplash10-03dl-0210900000-b9245b0d9e48c6c6a5b92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal 20V, Negative-QTOFsplash10-03el-0530900000-6d07d4a91c2a1deeaa602015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal 40V, Negative-QTOFsplash10-05n0-3930000000-b5058c3c0a980faa74912015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal 10V, Negative-QTOFsplash10-03di-0100900000-a5ad1a243da1475417672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal 20V, Negative-QTOFsplash10-01qi-0840900000-b27ac1ca4ad518310da92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal 40V, Negative-QTOFsplash10-0apm-4540900000-9689b50457d563dcab642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal 10V, Positive-QTOFsplash10-03dj-0340900000-3a2d00677f33b21fc54e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal 20V, Positive-QTOFsplash10-02t9-0630900000-956f2e33561d8a3a8e3f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 13-Hydroxy-5'-O-methylmelledonal 40V, Positive-QTOFsplash10-00li-2900100000-ef467a64cefa8259dade2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014644
KNApSAcK IDC00056483
Chemspider ID35014037
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751876
PDB IDNot Available
ChEBI ID168896
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.