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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:31:28 UTC

Update Date

2022-03-07 02:56:25 UTC

HMDB ID

HMDB0039970

Secondary Accession Numbers

HMDB39970

Metabolite Identification

Common Name

Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one

Description

Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one has been detected, but not quantified in, fruits. This could make bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one.

Structure

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


  Mrv0541 02241209272D          

 53 59  0  0  0  0            999 V2000
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   -0.9681   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4589   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
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  4  7  1  0  0  0  0
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  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  2  0  0  0  0
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  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 23 34  1  0  0  0  0
 29 33  1  0  0  0  0
 33 42  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 52  1  0  0  0  0
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 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0039970
     RDKit          3D
Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one
113119  0  0  0  0  0  0  0  0999 V2000
  -13.2884    0.8106    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1250    1.3585    0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8889    1.2453   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8385    0.6148    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6211    0.5080   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3712    1.0171   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0480    0.8622   -2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7780    1.2985   -3.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0636    0.2205   -1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488   -0.0126   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707   -0.7651   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -2.0346   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664    0.0208    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696    1.0090    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    0.1649    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -0.9863    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    0.9273    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    1.5464    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.5882   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.4444   -1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006    0.2068    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -1.0168    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -1.9393    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -1.8892   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -0.5937   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -0.7706   -2.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -0.2177   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -1.1904   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9190   -2.8279    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -1.0792   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2598   -0.0482   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4487   -0.7438   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9166    1.9765   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1079    1.2313   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2901    1.3206   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946   -0.7322    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    0.4982    1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043   -1.9343    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.5133    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2002    1.7614    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3531    1.8503   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209272D          

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M  END
> <DATABASE_ID>
HMDB0039970

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(=O)OCC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C1CC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3

> <INCHI_KEY>
XIPDKLJUGQQUJU-UHFFFAOYSA-N

> <FORMULA>
C46H60O7

> <MOLECULAR_WEIGHT>
724.9644

> <EXACT_MASS>
724.433904274

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
84.8073614447919

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[10-(4-methoxybenzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicen-2-yl]methyl 4-methoxybenzoate

> <ALOGPS_LOGP>
7.82

> <JCHEM_LOGP>
10.086685657666665

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.672404707831138

> <JCHEM_PKA_STRONGEST_BASIC>
-4.45017018601413

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
206.6789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[10-(4-methoxybenzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039970
     RDKit          3D
Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one
113119  0  0  0  0  0  0  0  0999 V2000
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  -11.8889    1.2453   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6211    0.5080   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3712    1.0171   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0480    0.8622   -2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7780    1.2985   -3.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0636    0.2205   -1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488   -0.0126   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2016    0.8904   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985   -0.7404   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3178   -2.3660   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7116   -1.8937    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464   -2.8221   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508   -0.5884    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005    0.6432    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801    1.4656    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058    1.7407    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -0.5542    2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -1.3387    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765   -1.7853    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    0.3460    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    1.7614    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    2.1165    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    2.2916    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    1.3929   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    1.2171   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    2.5423   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -2.9999    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -1.6815    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -2.3256    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -2.6891   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456   -0.2983   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -1.8680   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -0.4653   -2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    0.7319   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -2.2264   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -1.2880   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -3.3558   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -3.1364    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -3.2521    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -2.0135   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -0.3798   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    0.6287   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -0.8418   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -1.9486   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4265   -1.8197   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6059   -0.5993   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9674    1.9228   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1693    0.6563   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1877    0.4892    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5291    3.0629    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    1.8503   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089    1.2120    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4732    0.1772    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.9433    2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -2.3862    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591   -2.6650    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1659   -1.6619    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -0.8393    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    1.5485    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    1.3935    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2881    2.0537   -3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4940    2.2544   -1.9194 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
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.807  -4.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.807  -5.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.474  -6.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.857  -5.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.857  -4.263   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.474  -3.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.190  -6.575   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.521  -5.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.521  -4.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.190  -3.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.849  -3.495   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.849  -1.961   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.521  -1.196   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.190  -1.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.177  -4.263   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.502  -3.495   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.502  -1.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.177  -1.196   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.825  -1.196   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.825   0.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.502   1.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.177   0.330   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.143  -6.575   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.244  -7.911   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.297  -7.911   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.857  -2.722   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.825  -2.722   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.413   2.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.273   2.426   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.849  -6.575   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.849  -5.036   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.849  -0.420   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.502   3.762   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.476  -5.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.812  -6.575   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.476  -4.263   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.148  -5.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.481  -6.575   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.481  -8.119   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.148  -8.889   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.812  -8.119   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.276   5.095   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.505   6.431   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.817   5.093   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.278   7.762   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.505   9.095   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.963   9.095   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.190   7.762   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.963   6.431   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.195  10.431   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.654  10.431   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.817  -8.889   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.817 -10.431   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   31                                             
CONECT   12   11   13   18   32                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   27                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28   29                                             
CONECT   22   18   21                                                       
CONECT   23    2   34                                                       
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27   17                                                            
CONECT   28   21                                                            
CONECT   29   21   33                                                       
CONECT   30    8                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   29   42                                                       
CONECT   34   23   35   36                                                  
CONECT   35   34   37   41                                                  
CONECT   36   34                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   35   40                                                       
CONECT   42   33   43   44                                                  
CONECT   43   42   45   49                                                  
CONECT   44   42                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   43   48                                                       
CONECT   50   47   51                                                       
CONECT   51   50                                                            
CONECT   52   39   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

COMPND    HMDB0039970
HETATM    1  C1  UNL     1     -13.288   0.811   1.741  1.00  0.00           C  
HETATM    2  O1  UNL     1     -13.125   1.359   0.448  1.00  0.00           O  
HETATM    3  C2  UNL     1     -11.889   1.245  -0.164  1.00  0.00           C  
HETATM    4  C3  UNL     1     -10.838   0.615   0.468  1.00  0.00           C  
HETATM    5  C4  UNL     1      -9.621   0.508  -0.146  1.00  0.00           C  
HETATM    6  C5  UNL     1      -9.371   1.017  -1.418  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.048   0.862  -2.008  1.00  0.00           C  
HETATM    8  O2  UNL     1      -7.778   1.299  -3.142  1.00  0.00           O  
HETATM    9  O3  UNL     1      -7.064   0.220  -1.307  1.00  0.00           O  
HETATM   10  C7  UNL     1      -5.749  -0.013  -1.728  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.071  -0.765  -0.565  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.928  -2.035  -0.431  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.266   0.021   0.683  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.170   1.009   0.996  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.880   0.165   1.026  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.188  -0.986   1.949  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.749   0.927   1.633  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.926   1.546   0.568  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.356   0.588  -0.452  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.142   1.444  -1.714  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.001   0.207   0.001  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.345  -1.017   0.312  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.301  -1.939   0.783  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.838  -1.889  -0.165  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.235  -0.594  -0.737  1.00  0.00           C  
HETATM   26  C23 UNL     1      -1.206  -0.771  -2.269  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.658  -0.218  -0.410  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.683  -1.190  -0.882  1.00  0.00           C  
HETATM   29  C26 UNL     1       2.787  -1.368   0.161  1.00  0.00           C  
HETATM   30  C27 UNL     1       2.919  -2.828   0.446  1.00  0.00           C  
HETATM   31  C28 UNL     1       3.292  -1.079  -1.204  1.00  0.00           C  
HETATM   32  C29 UNL     1       4.637  -0.468  -1.305  1.00  0.00           C  
HETATM   33  C30 UNL     1       5.574  -0.866  -0.234  1.00  0.00           C  
HETATM   34  O4  UNL     1       6.798  -0.188  -0.202  1.00  0.00           O  
HETATM   35  C31 UNL     1       8.032  -0.805  -0.310  1.00  0.00           C  
HETATM   36  O5  UNL     1       8.003  -2.048  -0.443  1.00  0.00           O  
HETATM   37  C32 UNL     1       9.260  -0.048  -0.268  1.00  0.00           C  
HETATM   38  C33 UNL     1      10.449  -0.744  -0.374  1.00  0.00           C  
HETATM   39  C34 UNL     1      11.659  -0.084  -0.340  1.00  0.00           C  
HETATM   40  C35 UNL     1      11.697   1.287  -0.199  1.00  0.00           C  
HETATM   41  O6  UNL     1      12.917   1.976  -0.162  1.00  0.00           O  
HETATM   42  C36 UNL     1      14.108   1.231  -0.271  1.00  0.00           C  
HETATM   43  C37 UNL     1      10.506   1.975  -0.095  1.00  0.00           C  
HETATM   44  C38 UNL     1       9.290   1.321  -0.128  1.00  0.00           C  
HETATM   45  C39 UNL     1       4.995  -0.732   1.176  1.00  0.00           C  
HETATM   46  C40 UNL     1       5.602   0.498   1.867  1.00  0.00           C  
HETATM   47  C41 UNL     1       5.404  -1.934   2.002  1.00  0.00           C  
HETATM   48  C42 UNL     1       3.513  -0.513   1.182  1.00  0.00           C  
HETATM   49  C43 UNL     1       3.178   0.943   1.028  1.00  0.00           C  
HETATM   50  C44 UNL     1       2.047   1.225   0.125  1.00  0.00           C  
HETATM   51  O7  UNL     1       2.014   2.295  -0.492  1.00  0.00           O  
HETATM   52  C45 UNL     1     -10.407   1.639  -2.041  1.00  0.00           C  
HETATM   53  C46 UNL     1     -11.661   1.764  -1.439  1.00  0.00           C  
HETATM   54  H1  UNL     1     -12.735   1.436   2.462  1.00  0.00           H  
HETATM   55  H2  UNL     1     -14.385   0.823   2.004  1.00  0.00           H  
HETATM   56  H3  UNL     1     -12.955  -0.253   1.744  1.00  0.00           H  
HETATM   57  H4  UNL     1     -10.986   0.197   1.471  1.00  0.00           H  
HETATM   58  H5  UNL     1      -8.795   0.014   0.346  1.00  0.00           H  
HETATM   59  H6  UNL     1      -5.202   0.890  -2.002  1.00  0.00           H  
HETATM   60  H7  UNL     1      -5.799  -0.740  -2.582  1.00  0.00           H  
HETATM   61  H8  UNL     1      -6.318  -2.366  -1.410  1.00  0.00           H  
HETATM   62  H9  UNL     1      -6.712  -1.894   0.344  1.00  0.00           H  
HETATM   63  H10 UNL     1      -5.246  -2.822  -0.056  1.00  0.00           H  
HETATM   64  H11 UNL     1      -5.451  -0.588   1.576  1.00  0.00           H  
HETATM   65  H12 UNL     1      -6.201   0.643   0.552  1.00  0.00           H  
HETATM   66  H13 UNL     1      -4.380   1.466   1.961  1.00  0.00           H  
HETATM   67  H14 UNL     1      -4.106   1.741   0.156  1.00  0.00           H  
HETATM   68  H15 UNL     1      -3.818  -0.554   2.786  1.00  0.00           H  
HETATM   69  H16 UNL     1      -2.276  -1.339   2.499  1.00  0.00           H  
HETATM   70  H17 UNL     1      -3.777  -1.785   1.512  1.00  0.00           H  
HETATM   71  H18 UNL     1      -1.166   0.346   2.383  1.00  0.00           H  
HETATM   72  H19 UNL     1      -2.200   1.761   2.219  1.00  0.00           H  
HETATM   73  H20 UNL     1      -0.108   2.116   1.057  1.00  0.00           H  
HETATM   74  H21 UNL     1      -1.581   2.292   0.035  1.00  0.00           H  
HETATM   75  H22 UNL     1      -1.002   1.393  -2.400  1.00  0.00           H  
HETATM   76  H23 UNL     1       0.831   1.217  -2.192  1.00  0.00           H  
HETATM   77  H24 UNL     1      -0.086   2.542  -1.450  1.00  0.00           H  
HETATM   78  H25 UNL     1       0.629  -3.000   0.871  1.00  0.00           H  
HETATM   79  H26 UNL     1      -0.015  -1.681   1.839  1.00  0.00           H  
HETATM   80  H27 UNL     1      -1.722  -2.326   0.393  1.00  0.00           H  
HETATM   81  H28 UNL     1      -0.645  -2.689  -0.945  1.00  0.00           H  
HETATM   82  H29 UNL     1      -2.046  -0.298  -2.771  1.00  0.00           H  
HETATM   83  H30 UNL     1      -1.276  -1.868  -2.535  1.00  0.00           H  
HETATM   84  H31 UNL     1      -0.211  -0.465  -2.675  1.00  0.00           H  
HETATM   85  H32 UNL     1      -2.842   0.732  -1.005  1.00  0.00           H  
HETATM   86  H33 UNL     1      -3.527  -2.226  -0.521  1.00  0.00           H  
HETATM   87  H34 UNL     1      -3.639  -1.288  -2.009  1.00  0.00           H  
HETATM   88  H35 UNL     1       2.248  -3.356  -0.295  1.00  0.00           H  
HETATM   89  H36 UNL     1       2.573  -3.136   1.441  1.00  0.00           H  
HETATM   90  H37 UNL     1       3.927  -3.252   0.209  1.00  0.00           H  
HETATM   91  H38 UNL     1       3.213  -2.014  -1.835  1.00  0.00           H  
HETATM   92  H39 UNL     1       2.551  -0.380  -1.693  1.00  0.00           H  
HETATM   93  H40 UNL     1       4.550   0.629  -1.457  1.00  0.00           H  
HETATM   94  H41 UNL     1       5.084  -0.842  -2.274  1.00  0.00           H  
HETATM   95  H42 UNL     1       5.834  -1.949  -0.370  1.00  0.00           H  
HETATM   96  H43 UNL     1      10.426  -1.820  -0.483  1.00  0.00           H  
HETATM   97  H44 UNL     1      12.606  -0.599  -0.420  1.00  0.00           H  
HETATM   98  H45 UNL     1      14.967   1.923  -0.197  1.00  0.00           H  
HETATM   99  H46 UNL     1      14.169   0.656  -1.206  1.00  0.00           H  
HETATM  100  H47 UNL     1      14.188   0.489   0.564  1.00  0.00           H  
HETATM  101  H48 UNL     1      10.529   3.063   0.017  1.00  0.00           H  
HETATM  102  H49 UNL     1       8.353   1.850  -0.047  1.00  0.00           H  
HETATM  103  H50 UNL     1       6.009   1.212   1.136  1.00  0.00           H  
HETATM  104  H51 UNL     1       6.473   0.177   2.497  1.00  0.00           H  
HETATM  105  H52 UNL     1       4.867   0.943   2.573  1.00  0.00           H  
HETATM  106  H53 UNL     1       4.570  -2.386   2.540  1.00  0.00           H  
HETATM  107  H54 UNL     1       5.959  -2.665   1.343  1.00  0.00           H  
HETATM  108  H55 UNL     1       6.166  -1.662   2.790  1.00  0.00           H  
HETATM  109  H56 UNL     1       3.137  -0.839   2.175  1.00  0.00           H  
HETATM  110  H57 UNL     1       4.046   1.549   0.698  1.00  0.00           H  
HETATM  111  H58 UNL     1       2.890   1.393   2.025  1.00  0.00           H  
HETATM  112  H59 UNL     1     -10.288   2.054  -3.020  1.00  0.00           H  
HETATM  113  H60 UNL     1     -12.494   2.254  -1.919  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3
CONECT    3    4    4   53
CONECT    4    5   57
CONECT    5    6    6   58
CONECT    6    7   52
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   59   60
CONECT   11   12   13   28
CONECT   12   61   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   17   27
CONECT   16   68   69   70
CONECT   17   18   71   72
CONECT   18   19   73   74
CONECT   19   20   21   25
CONECT   20   75   76   77
CONECT   21   22   22   50
CONECT   22   23   29
CONECT   23   24   78   79
CONECT   24   25   80   81
CONECT   25   26   27
CONECT   26   82   83   84
CONECT   27   28   85
CONECT   28   86   87
CONECT   29   30   31   48
CONECT   30   88   89   90
CONECT   31   32   91   92
CONECT   32   33   93   94
CONECT   33   34   45   95
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   38   44
CONECT   38   39   96
CONECT   39   40   40   97
CONECT   40   41   43
CONECT   41   42
CONECT   42   98   99  100
CONECT   43   44   44  101
CONECT   44  102
CONECT   45   46   47   48
CONECT   46  103  104  105
CONECT   47  106  107  108
CONECT   48   49  109
CONECT   49   50  110  111
CONECT   50   51   51
CONECT   52   53   53  112
CONECT   53  113
END

HMDB0039970
     RDKit          3D
Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one
113119  0  0  0  0  0  0  0  0999 V2000
  -13.2884    0.8106    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1250    1.3585    0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8889    1.2453   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8385    0.6148    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6211    0.5080   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3712    1.0171   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0480    0.8622   -2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7780    1.2985   -3.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0636    0.2205   -1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488   -0.0126   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707   -0.7651   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -2.0346   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2664    0.0208    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696    1.0090    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    0.1649    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -0.9863    1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    0.9273    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    1.5464    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.5882   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.4444   -1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006    0.2068    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -1.0168    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -1.9393    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -1.8892   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -0.5937   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -0.7706   -2.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -0.2177   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -1.1904   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -1.3682    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   -2.8279    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -1.0792   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -0.4676   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -0.8659   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981   -0.1883   -0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.8051   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   -2.0484   -0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2598   -0.0482   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4487   -0.7438   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6594   -0.0839   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6967    1.2869   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9166    1.9765   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1079    1.2313   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5062    1.9752   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901    1.3206   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946   -0.7322    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    0.4982    1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043   -1.9343    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.5133    1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    0.9427    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    1.2254    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    2.2945   -0.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4073    1.6393   -2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6613    1.7636   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7351    1.4361    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3853    0.8226    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9553   -0.2526    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9856    0.1973    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7945    0.0143    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    0.8904   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985   -0.7404   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3178   -2.3660   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7116   -1.8937    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464   -2.8221   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508   -0.5884    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005    0.6432    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801    1.4656    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058    1.7407    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -0.5542    2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -1.3387    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765   -1.7853    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    0.3460    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    1.7614    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    2.1165    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    2.2916    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    1.3929   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    1.2171   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    2.5423   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -2.9999    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -1.6815    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -2.3256    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -2.6891   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456   -0.2983   -2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -1.8680   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -0.4653   -2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    0.7319   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -2.2264   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393   -1.2880   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -3.3558   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -3.1364    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -3.2521    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -2.0135   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -0.3798   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    0.6287   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -0.8418   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -1.9486   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4265   -1.8197   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6059   -0.5993   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9674    1.9228   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1693    0.6563   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1877    0.4892    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5291    3.0629    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    1.8503   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089    1.2120    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4732    0.1772    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.9433    2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -2.3862    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591   -2.6650    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1659   -1.6619    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -0.8393    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    1.5485    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    1.3935    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2881    2.0537   -3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4940    2.2544   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53113  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[10-(4-Methoxybenzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicen-2-yl]methyl 4-methoxybenzoic acid	HMDB

Chemical Formula

C₄₆H₆₀O₇

Average Molecular Weight

724.9644

Monoisotopic Molecular Weight

724.433904274

IUPAC Name

[10-(4-methoxybenzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicen-2-yl]methyl 4-methoxybenzoate

Traditional Name

[10-(4-methoxybenzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl 4-methoxybenzoate

CAS Registry Number

361475-68-5

SMILES

COC1=CC=C(C=C1)C(=O)OCC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C1CC4=O

InChI Identifier

InChI=1S/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3

InChI Key

XIPDKLJUGQQUJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

P-methoxybenzoic acid or derivatives
Benzoate ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
Cyclohexenone
Dicarboxylic acid or derivatives
Ketone
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039970)

Cellular substructure

Extracellular (HMDB: HMDB0039970)
Membrane (HMDB: HMDB0039970)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039970)

Source

Endogenous

Endogenous (HMDB: HMDB0039970)

Plant

Plant (HMDB: HMDB0039970)

Exogenous

Food

Food (HMDB: HMDB0039970)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039970)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039970)

Nutrient

Nutrient (HMDB: HMDB0039970)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039970)

Emulsifier (HMDB: HMDB0039970)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	212.5 - 213.5 °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	5.1e-05 g/L	ALOGPS
logP	7.82	ALOGPS
logP	10.09	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	19.67	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	206.68 m³·mol⁻¹	ChemAxon
Polarizability	84.81 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	267.358	31661259
DarkChem	[M-H]-	255.647	31661259
DeepCCS	[M+H]+	264.919	30932474
DeepCCS	[M-H]-	262.966	30932474
DeepCCS	[M-2H]-	296.205	30932474
DeepCCS	[M+Na]+	270.727	30932474
AllCCS	[M+H]+	295.2	32859911
AllCCS	[M+H-H2O]+	294.5	32859911
AllCCS	[M+NH4]+	295.7	32859911
AllCCS	[M+Na]+	295.9	32859911
AllCCS	[M-H]-	248.8	32859911
AllCCS	[M+Na-2H]-	253.4	32859911
AllCCS	[M+HCOO]-	258.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one	COC1=CC=C(C=C1)C(=O)OCC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C1CC4=O	6589.9	Standard polar	33892256
Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one	COC1=CC=C(C=C1)C(=O)OCC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C1CC4=O	5377.1	Standard non polar	33892256
Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one	COC1=CC=C(C=C1)C(=O)OCC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C1CC4=O	5915.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one,1TMS,isomer #1	COC1=CC=C(C(=O)OCC2(C)CCC3(C)CCC4(C)C5=C(CCC4(C)C3C2)C2(C)CCC(OC(=O)C3=CC=C(OC)C=C3)C(C)(C)C2C=C5O[Si](C)(C)C)C=C1	5738.9	Semi standard non polar	33892256
Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one,1TMS,isomer #1	COC1=CC=C(C(=O)OCC2(C)CCC3(C)CCC4(C)C5=C(CCC4(C)C3C2)C2(C)CCC(OC(=O)C3=CC=C(OC)C=C3)C(C)(C)C2C=C5O[Si](C)(C)C)C=C1	4713.3	Standard non polar	33892256
Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one,1TBDMS,isomer #1	COC1=CC=C(C(=O)OCC2(C)CCC3(C)CCC4(C)C5=C(CCC4(C)C3C2)C2(C)CCC(OC(=O)C3=CC=C(OC)C=C3)C(C)(C)C2C=C5O[Si](C)(C)C(C)(C)C)C=C1	5916.9	Semi standard non polar	33892256
Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one,1TBDMS,isomer #1	COC1=CC=C(C(=O)OCC2(C)CCC3(C)CCC4(C)C5=C(CCC4(C)C3C2)C2(C)CCC(OC(=O)C3=CC=C(OC)C=C3)C(C)(C)C2C=C5O[Si](C)(C)C(C)(C)C)C=C1	4889.8	Standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 10V, Positive-QTOF	splash10-00fr-0300191600-1d5821878dbc7ca4562a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 20V, Positive-QTOF	splash10-00dr-0510491100-2945af4848be8968a7fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 40V, Positive-QTOF	splash10-052r-1933683100-d35e7a74615d912bf85c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 10V, Negative-QTOF	splash10-00di-0200020900-f0c3fbcba6550f0ba338	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 20V, Negative-QTOF	splash10-0pi0-0900051500-7f896ae4475f4428fff0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 40V, Negative-QTOF	splash10-0pb9-2900242100-660d4c61c4d8da6c16d1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 10V, Positive-QTOF	splash10-00b9-0005180900-85990474af9ef1feaaab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 20V, Positive-QTOF	splash10-0079-0933340300-44aac61f9571494b8a19	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 40V, Positive-QTOF	splash10-00y3-5900710000-08fe72931818ef6230b8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 10V, Negative-QTOF	splash10-00di-0000000900-136430be24d6fb25c977	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 20V, Negative-QTOF	splash10-0ab9-0900011400-875fd4f1f98b27a62805	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 40V, Negative-QTOF	splash10-0pi0-4900002200-38f6720b3c8d154f4fdc	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB019637

KNApSAcK ID

Not Available

Chemspider ID

35014908

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752773

PDB ID

Not Available

ChEBI ID

176301

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one (HMDB0039970)

MOL for HMDB0039970 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

3D MOL for HMDB0039970 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

3D SDF for HMDB0039970 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

3D-SDF for HMDB0039970 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

PDB for HMDB0039970 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

3D PDB for HMDB0039970 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

SMILES for HMDB0039970 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

INCHI for HMDB0039970 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

Structure for HMDB0039970 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

3D Structure for HMDB0039970 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra