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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:17:11 UTC

Update Date

2022-03-07 02:55:10 UTC

HMDB ID

HMDB0037043

Secondary Accession Numbers

HMDB37043

Metabolite Identification

Common Name

Melledonal B

Description

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

Structure

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


  Mrv0541 05061309322D          

 32 35  0  0  0  0            999 V2000
   -0.5788    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.1401    1.0937    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
   -1.4584   -0.2994    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
    1.2727    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
   -1.9444    1.2774    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
   -2.1874    2.0658    0.0000 Cl  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
   -1.2154   -1.0878    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
    3.6676   -1.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  1  0  0  0  0
 22  6  1  0  0  0  0
 22  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 25  8  2  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 14  1  0  0  0  0
 32 19  1  0  0  0  0
M  END

HMDB0037043
     RDKit          3D
Melledonal B
 59 62  0  0  0  0  0  0  0  0999 V2000
    3.1132   -1.7031    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.0700    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -1.7936    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044   -3.4257    1.2708 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7343   -1.2257    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340   -1.9074    0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093    0.0453   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    0.7399   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    2.0271   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102    0.2011   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    0.9747   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    2.1388   -0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.6180    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    1.4046   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    1.5754    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.5251    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    2.8826   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.6985    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784    0.7692   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352    1.0939   -1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -0.5807   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -1.1147   -1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715   -0.4935    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -1.4604    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -0.7407    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -0.9952    2.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -1.3135   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.5838   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.2679   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -2.5319   -1.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    0.8876   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    1.4378   -2.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -2.6667    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.0093    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.0652    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961   -1.4810   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637    0.4737   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663    2.4907   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    2.4048   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    2.5838    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.7583    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    3.0275   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    3.6454    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    3.0293   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039    1.1311    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    1.5426   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    1.3470   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862   -0.5087   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -0.9687   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -2.1792   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176   -0.3624   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8465    0.3643    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -1.4615    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -2.4422    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -1.6236    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -0.4406    2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -2.3902   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -0.7287   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.7177   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  0
 10  2  1  0
 31 14  1  0
 31 16  1  0
 25 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 32 59  1  0
M  END


  Mrv0541 05061309322D          

 32 35  0  0  0  0            999 V2000
   -0.5788    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.1401    1.0937    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
   -1.4584   -0.2994    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
    1.2727    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
   -1.9444    1.2774    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
   -2.1874    2.0658    0.0000 Cl  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
   -1.2154   -1.0878    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
    3.6676   -1.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  1  0  0  0  0
 22  6  1  0  0  0  0
 22  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 25  8  2  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 14  1  0  0  0  0
 32 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037043

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(C=O)C23O)C(O)=CC(O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C23H27ClO8/c1-10-15(12(26)5-13(27)16(10)24)19(29)32-14-7-21(4)17-18(28)20(2,3)9-22(17,30)6-11(8-25)23(14,21)31/h5-6,8,14,17-18,26-28,30-31H,7,9H2,1-4H3

> <INCHI_KEY>
HAJBXIZSTZMKOC-UHFFFAOYSA-N

> <FORMULA>
C23H27ClO8

> <MOLECULAR_WEIGHT>
466.909

> <EXACT_MASS>
466.139445547

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.501312497136595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.4409735170000006

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.024754842931559

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.208684411197303

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0722485964669746

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
115.71939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037043
     RDKit          3D
Melledonal B
 59 62  0  0  0  0  0  0  0  0999 V2000
    3.1132   -1.7031    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.0700    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -1.7936    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044   -3.4257    1.2708 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7343   -1.2257    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340   -1.9074    0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093    0.0453   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    0.7399   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    2.0271   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102    0.2011   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    0.9747   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    2.1388   -0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.6180    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    1.4046   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    1.5754    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.5251    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    2.8826   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.6985    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784    0.7692   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352    1.0939   -1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -0.5807   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -1.1147   -1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715   -0.4935    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -1.4604    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -0.7407    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -0.9952    2.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -1.3135   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.5838   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.2679   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -2.5319   -1.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    0.8876   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    1.4378   -2.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -2.6667    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.0093    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.0652    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961   -1.4810   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637    0.4737   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663    2.4907   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    2.4048   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    2.5838    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.7583    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    3.0275   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    3.6454    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    3.0293   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039    1.1311    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    1.5426   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    1.3470   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862   -0.5087   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -0.9687   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -2.1792   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176   -0.3624   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8465    0.3643    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -1.4615    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -2.4422    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -1.6236    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -0.4406    2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -2.3902   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -0.7287   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.7177   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  0
 10  2  1  0
 31 14  1  0
 31 16  1  0
 25 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 32 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.080   3.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.986   0.534   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.023  -1.288   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.953  -0.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.224  -0.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.939   3.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.195  -0.292   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.581   4.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.275   1.682   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.128   2.042   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.400   3.193   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      -4.677   1.256   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.376   1.012   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.675   0.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.630   2.384   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.038   0.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.110  -0.521   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.173   0.227   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.493   0.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.499   0.528   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.758   1.946   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.680   1.832   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -4.083   3.856   0.000  0.00  0.00          Cl+0
HETATM   25  O   UNK     0       2.042   4.440   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.269  -2.031   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.178   1.599   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       0.280  -1.245   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       0.875   1.356   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   12   13                                                       
CONECT    6   11   22                                                       
CONECT    7   14   21                                                       
CONECT    8   11   25                                                       
CONECT    9   20   22                                                       
CONECT   10    1   15   16                                                  
CONECT   11    6    8   23                                                  
CONECT   12    5   15   26                                                  
CONECT   13    5   16   27                                                  
CONECT   14    7   23   32                                                  
CONECT   15   10   12   19                                                  
CONECT   16   10   13   24                                                  
CONECT   17   18   21   22                                                  
CONECT   18   17   20   28                                                  
CONECT   19   15   29   32                                                  
CONECT   20    2    3    9   18                                             
CONECT   21    4    7   17   23                                             
CONECT   22    6    9   17   30                                             
CONECT   23   11   14   21   31                                             
CONECT   24   16                                                            
CONECT   25    8                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   14   19                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0037043
HETATM    1  C1  UNL     1       3.113  -1.703   0.903  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.373  -1.070   0.452  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.553  -1.794   0.586  1.00  0.00           C  
HETATM    4 CL1  UNL     1       5.504  -3.426   1.271  1.00  0.00          CL  
HETATM    5  C4  UNL     1       6.734  -1.226   0.184  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.934  -1.907   0.298  1.00  0.00           O  
HETATM    7  C5  UNL     1       6.709   0.045  -0.340  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.527   0.740  -0.462  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.531   2.027  -0.997  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.310   0.201  -0.067  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.097   0.975  -0.208  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.194   2.139  -0.695  1.00  0.00           O  
HETATM   13  O4  UNL     1       1.822   0.618   0.120  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.684   1.405  -0.028  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.242   1.575   1.099  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.383   1.525   0.111  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.853   2.883  -0.362  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.535   0.699   0.574  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.678   0.769  -0.405  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.235   1.094  -1.696  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.353  -0.581  -0.362  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.373  -1.115  -1.798  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.771  -0.494   0.152  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.564  -1.460   0.553  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.234  -0.741   0.810  1.00  0.00           C  
HETATM   26  O6  UNL     1      -1.859  -0.995   2.115  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.267  -1.313  -0.137  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.470  -0.584  -0.884  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.436  -1.268  -1.776  1.00  0.00           C  
HETATM   30  O7  UNL     1       0.490  -2.532  -1.863  1.00  0.00           O  
HETATM   31  C23 UNL     1      -0.456   0.888  -0.863  1.00  0.00           C  
HETATM   32  O8  UNL     1      -0.511   1.438  -2.154  1.00  0.00           O  
HETATM   33  H1  UNL     1       3.329  -2.667   1.443  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.555  -2.009   0.004  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.516  -1.065   1.546  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.796  -1.481  -0.001  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.664   0.474  -0.653  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.366   2.491  -1.307  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.994   2.405  -0.454  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.179   2.584   1.608  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.356   0.758   1.825  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.942   3.028  -0.187  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.344   3.645   0.262  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.560   3.029  -1.406  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.904   1.131   1.535  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.425   1.543  -0.133  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.064   1.347  -2.202  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.086  -0.509  -2.379  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.376  -0.969  -2.231  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.603  -2.179  -1.773  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.518  -0.362  -0.659  1.00  0.00           H  
HETATM   52  H20 UNL     1      -5.847   0.364   0.867  1.00  0.00           H  
HETATM   53  H21 UNL     1      -6.002  -1.461   0.644  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.401  -2.442   0.079  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.059  -1.624   1.516  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.373  -0.441   2.761  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.218  -2.390  -0.212  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.116  -0.729  -2.416  1.00  0.00           H  
HETATM   59  H27 UNL     1      -0.306   0.718  -2.805  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   10
CONECT    3    4    5
CONECT    5    6    7    7
CONECT    6   36
CONECT    7    8   37
CONECT    8    9   10   10
CONECT    9   38
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   31   39
CONECT   15   16   40   41
CONECT   16   17   18   31
CONECT   17   42   43   44
CONECT   18   19   25   45
CONECT   19   20   21   46
CONECT   20   47
CONECT   21   22   23   24
CONECT   22   48   49   50
CONECT   23   51   52   53
CONECT   24   25   54   55
CONECT   25   26   27
CONECT   26   56
CONECT   27   28   28   57
CONECT   28   29   31
CONECT   29   30   30   58
CONECT   31   32
CONECT   32   59
END

HMDB0037043
     RDKit          3D
Melledonal B
 59 62  0  0  0  0  0  0  0  0999 V2000
    3.1132   -1.7031    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.0700    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -1.7936    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044   -3.4257    1.2708 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7343   -1.2257    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340   -1.9074    0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093    0.0453   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    0.7399   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    2.0271   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102    0.2011   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    0.9747   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    2.1388   -0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.6180    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    1.4046   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    1.5754    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.5251    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    2.8826   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.6985    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784    0.7692   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352    1.0939   -1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -0.5807   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -1.1147   -1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715   -0.4935    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -1.4604    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -0.7407    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -0.9952    2.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -1.3135   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.5838   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.2679   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -2.5319   -1.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    0.8876   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    1.4378   -2.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -2.6667    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.0093    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.0652    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961   -1.4810   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637    0.4737   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663    2.4907   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    2.4048   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    2.5838    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.7583    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    3.0275   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    3.6454    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    3.0293   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039    1.1311    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    1.5426   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    1.3470   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862   -0.5087   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -0.9687   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -2.1792   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176   -0.3624   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8465    0.3643    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -1.4615    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -2.4422    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -1.6236    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -0.4406    2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -2.3902   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -0.7287   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.7177   -2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  0
 10  2  1  0
 31 14  1  0
 31 16  1  0
 25 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 29 58  1  0
 32 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₃H₂₇ClO₈

Average Molecular Weight

466.909

Monoisotopic Molecular Weight

466.139445547

IUPAC Name

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

Traditional Name

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

CAS Registry Number

117458-36-3

SMILES

CC1=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(C=O)C23O)C(O)=CC(O)=C1Cl

InChI Identifier

InChI=1S/C23H27ClO8/c1-10-15(12(26)5-13(27)16(10)24)19(29)32-14-7-21(4)17-18(28)20(2,3)9-22(17,30)6-11(8-25)23(14,21)31/h5-6,8,14,17-18,26-28,30-31H,7,9H2,1-4H3

InChI Key

HAJBXIZSTZMKOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Melleolides and analogues

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037043)

Source

Endogenous

Endogenous (HMDB: HMDB0037043)

Plant

Plant (HMDB: HMDB0037043)

Animal

Animal (HMDB: HMDB0037043)

Exogenous

Food

Food (HMDB: HMDB0037043)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0037043)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037043)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037043)

Lipid metabolism pathway (HMDB: HMDB0037043)

Cellular process

Cell signaling (HMDB: HMDB0037043)

Biochemical process

Lipid transport (HMDB: HMDB0037043)

Role

Biological role

Energy source (HMDB: HMDB0037043)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037043)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	228 - 232 °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	0.25 g/L	ALOGPS
logP	2.13	ALOGPS
logP	2.44	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.72 m³·mol⁻¹	ChemAxon
Polarizability	46.5 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
DeepCCS	[M-2H]-	227.637	30932474
DeepCCS	[M+Na]+	203.203	30932474
AllCCS	[M+H]+	203.7	32859911
AllCCS	[M+H-H2O]+	201.8	32859911
AllCCS	[M+NH4]+	205.4	32859911
AllCCS	[M+Na]+	205.9	32859911
AllCCS	[M-H]-	205.4	32859911
AllCCS	[M+Na-2H]-	206.2	32859911
AllCCS	[M+HCOO]-	207.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.42 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4292 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2064.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	170.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	140.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	149.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	600.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	540.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	774.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	385.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1371.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	301.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	258.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	82.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	88.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melledonal B	CC1=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(C=O)C23O)C(O)=CC(O)=C1Cl	5054.4	Standard polar	33892256
Melledonal B	CC1=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(C=O)C23O)C(O)=CC(O)=C1Cl	3215.9	Standard non polar	33892256
Melledonal B	CC1=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(C=O)C23O)C(O)=CC(O)=C1Cl	3467.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melledonal B,1TMS,isomer #1	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	3639.2	Semi standard non polar	33892256
Melledonal B,1TMS,isomer #2	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3640.6	Semi standard non polar	33892256
Melledonal B,1TMS,isomer #3	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3721.7	Semi standard non polar	33892256
Melledonal B,1TMS,isomer #4	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	3731.0	Semi standard non polar	33892256
Melledonal B,1TMS,isomer #5	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	3758.9	Semi standard non polar	33892256
Melledonal B,2TMS,isomer #1	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	3579.3	Semi standard non polar	33892256
Melledonal B,2TMS,isomer #10	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	3662.8	Semi standard non polar	33892256
Melledonal B,2TMS,isomer #2	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	3551.5	Semi standard non polar	33892256
Melledonal B,2TMS,isomer #3	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3514.6	Semi standard non polar	33892256
Melledonal B,2TMS,isomer #4	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3551.4	Semi standard non polar	33892256
Melledonal B,2TMS,isomer #5	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3577.8	Semi standard non polar	33892256
Melledonal B,2TMS,isomer #6	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3548.4	Semi standard non polar	33892256
Melledonal B,2TMS,isomer #7	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3560.5	Semi standard non polar	33892256
Melledonal B,2TMS,isomer #8	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3660.0	Semi standard non polar	33892256
Melledonal B,2TMS,isomer #9	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3644.1	Semi standard non polar	33892256
Melledonal B,3TMS,isomer #1	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	3510.8	Semi standard non polar	33892256
Melledonal B,3TMS,isomer #10	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3591.6	Semi standard non polar	33892256
Melledonal B,3TMS,isomer #2	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3466.6	Semi standard non polar	33892256
Melledonal B,3TMS,isomer #3	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3499.4	Semi standard non polar	33892256
Melledonal B,3TMS,isomer #4	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3462.5	Semi standard non polar	33892256
Melledonal B,3TMS,isomer #5	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3486.0	Semi standard non polar	33892256
Melledonal B,3TMS,isomer #6	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3443.5	Semi standard non polar	33892256
Melledonal B,3TMS,isomer #7	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3517.0	Semi standard non polar	33892256
Melledonal B,3TMS,isomer #8	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3516.6	Semi standard non polar	33892256
Melledonal B,3TMS,isomer #9	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3504.9	Semi standard non polar	33892256
Melledonal B,4TMS,isomer #1	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O	3436.9	Semi standard non polar	33892256
Melledonal B,4TMS,isomer #2	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C	3458.8	Semi standard non polar	33892256
Melledonal B,4TMS,isomer #3	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3433.2	Semi standard non polar	33892256
Melledonal B,4TMS,isomer #4	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3433.5	Semi standard non polar	33892256
Melledonal B,4TMS,isomer #5	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3487.0	Semi standard non polar	33892256
Melledonal B,5TMS,isomer #1	CC1=C(Cl)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C)C(C)(C)CC3(O[Si](C)(C)C)C=C(C=O)C12O[Si](C)(C)C	3425.0	Semi standard non polar	33892256
Melledonal B,1TBDMS,isomer #1	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	3877.3	Semi standard non polar	33892256
Melledonal B,1TBDMS,isomer #2	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	3870.9	Semi standard non polar	33892256
Melledonal B,1TBDMS,isomer #3	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	3952.0	Semi standard non polar	33892256
Melledonal B,1TBDMS,isomer #4	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	3945.3	Semi standard non polar	33892256
Melledonal B,1TBDMS,isomer #5	CC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	3995.0	Semi standard non polar	33892256
Melledonal B,2TBDMS,isomer #1	CC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	4061.9	Semi standard non polar	33892256
Melledonal B,2TBDMS,isomer #10	CC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O	4119.9	Semi standard non polar	33892256
Melledonal B,2TBDMS,isomer #2	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	4009.1	Semi standard non polar	33892256
Melledonal B,2TBDMS,isomer #3	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	3972.5	Semi standard non polar	33892256
Melledonal B,2TBDMS,isomer #4	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4030.8	Semi standard non polar	33892256
Melledonal B,2TBDMS,isomer #5	CC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	4054.5	Semi standard non polar	33892256
Melledonal B,2TBDMS,isomer #6	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	3992.5	Semi standard non polar	33892256
Melledonal B,2TBDMS,isomer #7	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4019.6	Semi standard non polar	33892256
Melledonal B,2TBDMS,isomer #8	CC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4152.0	Semi standard non polar	33892256
Melledonal B,2TBDMS,isomer #9	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4094.3	Semi standard non polar	33892256
Melledonal B,3TBDMS,isomer #1	CC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O	4172.6	Semi standard non polar	33892256
Melledonal B,3TBDMS,isomer #10	CC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4246.0	Semi standard non polar	33892256
Melledonal B,3TBDMS,isomer #2	CC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	4156.5	Semi standard non polar	33892256
Melledonal B,3TBDMS,isomer #3	CC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4190.2	Semi standard non polar	33892256
Melledonal B,3TBDMS,isomer #4	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	4109.9	Semi standard non polar	33892256
Melledonal B,3TBDMS,isomer #5	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4148.5	Semi standard non polar	33892256
Melledonal B,3TBDMS,isomer #6	CC1=C(Cl)C(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4106.6	Semi standard non polar	33892256
Melledonal B,3TBDMS,isomer #7	CC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O	4165.7	Semi standard non polar	33892256
Melledonal B,3TBDMS,isomer #8	CC1=C(Cl)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4196.4	Semi standard non polar	33892256
Melledonal B,3TBDMS,isomer #9	CC1=C(Cl)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(C=O)C12O[Si](C)(C)C(C)(C)C	4142.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Melledonal B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zi9-9870200000-8845fa63ad00cee6587c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melledonal B GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-1009001000-0044ecd948c267845de7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melledonal B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal B 10V, Positive-QTOF	splash10-00kb-0120900000-02cfb5882122855370ad	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal B 20V, Positive-QTOF	splash10-00lj-0661900000-f844a8347bfea29df094	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal B 40V, Positive-QTOF	splash10-00kr-2940100000-5ac391211c3bd2b30ed0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal B 10V, Negative-QTOF	splash10-014j-0120900000-977815dd128330cdd0a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal B 20V, Negative-QTOF	splash10-0aos-0780900000-a7dfebaee817ab82a3e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal B 40V, Negative-QTOF	splash10-0a4i-1940000000-e64d461a21e266cc0c31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal B 10V, Positive-QTOF	splash10-00kb-0030900000-7bf579ec689db6eee49b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal B 20V, Positive-QTOF	splash10-0002-1360900000-d349ea4eddb4eda51bef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal B 40V, Positive-QTOF	splash10-01rl-1930000000-8310733dbae1d1b01834	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal B 10V, Negative-QTOF	splash10-014i-0000900000-f1c48269db46a9fe3c51	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal B 20V, Negative-QTOF	splash10-067i-1960800000-b12f7a014222c07cc60f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melledonal B 40V, Negative-QTOF	splash10-001i-9330200000-e280f0180837e7b0cdf9	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

FDB016025

KNApSAcK ID

C00021466

Chemspider ID

35014358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76046882

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Melledonal B (HMDB0037043)

MOL for HMDB0037043 (Melledonal B)

3D MOL for HMDB0037043 (Melledonal B)

3D SDF for HMDB0037043 (Melledonal B)

3D-SDF for HMDB0037043 (Melledonal B)

PDB for HMDB0037043 (Melledonal B)

3D PDB for HMDB0037043 (Melledonal B)

SMILES for HMDB0037043 (Melledonal B)

INCHI for HMDB0037043 (Melledonal B)

Structure for HMDB0037043 (Melledonal B)

3D Structure for HMDB0037043 (Melledonal B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra