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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:16:41 UTC

Update Date

2022-03-07 02:56:19 UTC

HMDB ID

HMDB0039739

Secondary Accession Numbers

HMDB39739

Metabolite Identification

Common Name

5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one

Description

5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one has been detected, but not quantified in, green vegetables. This could make 5-hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one.

Structure

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


  Mrv0541 05061311222D          

 47 48  0  0  0  0            999 V2000
   12.1460   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2959   21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 38 34  1  0  0  0  0
 38 35  2  0  0  0  0
 39 36  2  0  0  0  0
 39 37  1  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  2  0  0  0  0
 43 40  1  0  0  0  0
 43 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 40  2  0  0  0  0
 45 41  1  0  0  0  0
 46  2  1  0  0  0  0
 46 39  1  0  0  0  0
 47 38  1  0  0  0  0
 47 42  1  0  0  0  0
M  END

HMDB0039739
     RDKit          3D
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one
121122  0  0  0  0  0  0  0  0999 V2000
   13.8871   -4.5021    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9464   -3.0101    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9687   -2.3194    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5741   -2.7146    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321   -2.0451   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6041   -0.5489   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209    0.2005   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1587   -0.0990   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.2202    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784    0.0054    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -1.2961    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -2.1640   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5176    0.4427   -1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857    0.5482   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    1.9637   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    3.0078   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    4.3979   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    4.8910   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    4.2537    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    5.0912    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    5.3202    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    4.1825   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    3.3114    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    2.2437    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079    1.3239    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    2.0369    1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    1.2426    2.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1854    0.4066    2.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7777   -0.6307    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0032   -1.4820    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9488   -0.5335    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1550   -1.2672   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0925   -1.7821   -1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2121   -2.4606   -2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1399   -2.9202   -3.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3551   -2.6193   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5319   -2.3787   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311222D          

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M  END
> <DATABASE_ID>
HMDB0039739

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(O)C=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-35-40(44)43-41(45)36-39(46-2)37-42(43)47-38/h35-37,45H,3-34H2,1-2H3

> <INCHI_KEY>
VCUFPKRXFVNKKD-UHFFFAOYSA-N

> <FORMULA>
C43H74O4

> <MOLECULAR_WEIGHT>
655.0453

> <EXACT_MASS>
654.558710856

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.92041383446993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-2-tritriacontyl-4H-chromen-4-one

> <ALOGPS_LOGP>
11.12

> <JCHEM_LOGP>
16.364467691999998

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.930483628044016

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.581613297244637

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7381711471629115

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
202.70629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-methoxy-2-tritriacontylchromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039739
     RDKit          3D
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one
121122  0  0  0  0  0  0  0  0999 V2000
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    5.3289    0.9463   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.3666   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -0.1311   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    2.1301    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    1.8996    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    2.9121   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    2.7255   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    5.0891   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    4.6890   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    6.0065   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    4.8339   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    4.0345    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    3.2936    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748    4.6114    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    6.0731    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    5.9001   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    6.0290    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    4.5817   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    3.5455   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    3.9357    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    2.8397    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    1.6037   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176    2.7452   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907    0.9577    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473    0.4526    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8388    2.6975    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    2.7752    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6552    2.0135    3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472    0.5716    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8421   -0.0470    2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771    1.1507    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -1.2944    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584   -0.1059    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4729   -1.9220    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6563   -2.2479   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3181    0.1742    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5088    0.0960   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2046   -1.6653   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9559   -3.9135   -4.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4681   -3.9133   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7282   -2.8468    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0401   -3.8710   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9760   -4.4043    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3913   -1.7639    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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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      22.673  39.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      73.352  40.810   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006  38.500   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340  39.270   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.674  38.500   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.007  39.270   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.341  38.500   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.675  39.270   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.008  38.500   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.342  39.270   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.676  38.500   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.009  39.270   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.343  38.500   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.677  39.270   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.010  38.500   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.344  39.270   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.678  38.500   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.011  39.270   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      45.345  38.500   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.679  39.270   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.013  38.500   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.346  39.270   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.680  38.500   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      52.014  39.270   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      53.347  38.500   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      54.681  39.270   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      56.015  38.500   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      57.348  39.270   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      58.682  38.500   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      60.016  39.270   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      61.349  38.500   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      62.683  39.270   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      64.017  38.500   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      65.350  39.270   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      66.684  36.960   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      72.019  36.960   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      70.685  39.270   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      66.684  38.500   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      72.019  38.500   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      68.018  36.190   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      70.685  36.190   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      69.351  38.500   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      69.351  36.960   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      68.018  34.650   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      70.685  34.650   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      73.352  39.270   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      68.018  39.270   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   46                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   38                                                       
CONECT   35   38   40                                                       
CONECT   36   39   41                                                       
CONECT   37   39   42                                                       
CONECT   38   34   35   47                                                  
CONECT   39   36   37   46                                                  
CONECT   40   35   43   44                                                  
CONECT   41   36   43   45                                                  
CONECT   42   37   43   47                                                  
CONECT   43   40   41   42                                                  
CONECT   44   40                                                            
CONECT   45   41                                                            
CONECT   46    2   39                                                       
CONECT   47   38   42                                                       
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

COMPND    HMDB0039739
HETATM    1  C1  UNL     1      13.887  -4.502   0.986  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.946  -3.010   1.035  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.969  -2.319   0.104  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.574  -2.715   0.474  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.532  -2.045  -0.403  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.604  -0.549  -0.301  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.621   0.200  -1.118  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.159  -0.099  -0.769  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.856   0.220   0.634  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.478   0.005   1.094  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.841  -1.296   1.084  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.549  -2.164  -0.024  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.669  -1.987  -1.147  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.744  -0.959  -2.176  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.518   0.443  -1.711  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.186   0.548  -1.005  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.961   1.964  -0.462  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.940   3.008  -1.515  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.798   4.398  -1.060  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.582   4.891  -0.415  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.045   4.254   0.800  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.093   5.091   1.387  1.00  0.00           C  
HETATM   23  C23 UNL     1      -1.193   5.320   0.443  1.00  0.00           C  
HETATM   24  C24 UNL     1      -1.938   4.183  -0.110  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.678   3.311   0.897  1.00  0.00           C  
HETATM   26  C26 UNL     1      -3.426   2.244   0.136  1.00  0.00           C  
HETATM   27  C27 UNL     1      -4.208   1.324   1.035  1.00  0.00           C  
HETATM   28  C28 UNL     1      -5.223   2.037   1.862  1.00  0.00           C  
HETATM   29  C29 UNL     1      -6.136   1.243   2.711  1.00  0.00           C  
HETATM   30  C30 UNL     1      -7.185   0.407   2.108  1.00  0.00           C  
HETATM   31  C31 UNL     1      -6.778  -0.631   1.158  1.00  0.00           C  
HETATM   32  C32 UNL     1      -8.003  -1.482   0.703  1.00  0.00           C  
HETATM   33  C33 UNL     1      -8.949  -0.533   0.033  1.00  0.00           C  
HETATM   34  C34 UNL     1     -10.155  -1.267  -0.494  1.00  0.00           C  
HETATM   35  C35 UNL     1     -10.092  -1.782  -1.777  1.00  0.00           C  
HETATM   36  C36 UNL     1     -11.212  -2.461  -2.276  1.00  0.00           C  
HETATM   37  O1  UNL     1     -11.140  -2.920  -3.440  1.00  0.00           O  
HETATM   38  C37 UNL     1     -12.355  -2.619  -1.520  1.00  0.00           C  
HETATM   39  C38 UNL     1     -13.469  -3.282  -1.996  1.00  0.00           C  
HETATM   40  O2  UNL     1     -13.525  -3.827  -3.237  1.00  0.00           O  
HETATM   41  C39 UNL     1     -14.598  -3.397  -1.158  1.00  0.00           C  
HETATM   42  C40 UNL     1     -14.584  -2.861   0.101  1.00  0.00           C  
HETATM   43  O3  UNL     1     -15.638  -2.924   0.988  1.00  0.00           O  
HETATM   44  C41 UNL     1     -16.881  -3.527   0.768  1.00  0.00           C  
HETATM   45  C42 UNL     1     -13.445  -2.206   0.533  1.00  0.00           C  
HETATM   46  C43 UNL     1     -12.313  -2.068  -0.255  1.00  0.00           C  
HETATM   47  O4  UNL     1     -11.246  -1.432   0.197  1.00  0.00           O  
HETATM   48  H1  UNL     1      13.587  -4.958   1.966  1.00  0.00           H  
HETATM   49  H2  UNL     1      13.203  -4.841   0.200  1.00  0.00           H  
HETATM   50  H3  UNL     1      14.886  -4.950   0.736  1.00  0.00           H  
HETATM   51  H4  UNL     1      13.825  -2.663   2.082  1.00  0.00           H  
HETATM   52  H5  UNL     1      15.009  -2.714   0.779  1.00  0.00           H  
HETATM   53  H6  UNL     1      13.220  -2.501  -0.949  1.00  0.00           H  
HETATM   54  H7  UNL     1      13.106  -1.214   0.304  1.00  0.00           H  
HETATM   55  H8  UNL     1      11.451  -3.812   0.361  1.00  0.00           H  
HETATM   56  H9  UNL     1      11.399  -2.498   1.550  1.00  0.00           H  
HETATM   57  H10 UNL     1      10.623  -2.388  -1.446  1.00  0.00           H  
HETATM   58  H11 UNL     1       9.532  -2.379  -0.007  1.00  0.00           H  
HETATM   59  H12 UNL     1      10.634  -0.242   0.776  1.00  0.00           H  
HETATM   60  H13 UNL     1      11.625  -0.247  -0.689  1.00  0.00           H  
HETATM   61  H14 UNL     1       9.756  -0.121  -2.183  1.00  0.00           H  
HETATM   62  H15 UNL     1       9.833   1.289  -1.075  1.00  0.00           H  
HETATM   63  H16 UNL     1       7.912  -1.112  -1.093  1.00  0.00           H  
HETATM   64  H17 UNL     1       7.586   0.598  -1.440  1.00  0.00           H  
HETATM   65  H18 UNL     1       8.054   1.344   0.755  1.00  0.00           H  
HETATM   66  H19 UNL     1       8.539  -0.319   1.354  1.00  0.00           H  
HETATM   67  H20 UNL     1       5.817   0.891   0.847  1.00  0.00           H  
HETATM   68  H21 UNL     1       6.571   0.247   2.266  1.00  0.00           H  
HETATM   69  H22 UNL     1       6.368  -1.925   1.942  1.00  0.00           H  
HETATM   70  H23 UNL     1       4.813  -1.187   1.657  1.00  0.00           H  
HETATM   71  H24 UNL     1       6.490  -2.708  -0.426  1.00  0.00           H  
HETATM   72  H25 UNL     1       5.093  -3.153   0.519  1.00  0.00           H  
HETATM   73  H26 UNL     1       3.543  -2.081  -0.795  1.00  0.00           H  
HETATM   74  H27 UNL     1       4.678  -3.012  -1.744  1.00  0.00           H  
HETATM   75  H28 UNL     1       5.770  -1.012  -2.683  1.00  0.00           H  
HETATM   76  H29 UNL     1       4.061  -1.176  -3.061  1.00  0.00           H  
HETATM   77  H30 UNL     1       4.377   1.067  -2.703  1.00  0.00           H  
HETATM   78  H31 UNL     1       5.329   0.946  -1.247  1.00  0.00           H  
HETATM   79  H32 UNL     1       2.343   0.367  -1.728  1.00  0.00           H  
HETATM   80  H33 UNL     1       3.122  -0.131  -0.136  1.00  0.00           H  
HETATM   81  H34 UNL     1       3.867   2.130   0.217  1.00  0.00           H  
HETATM   82  H35 UNL     1       2.099   1.900   0.202  1.00  0.00           H  
HETATM   83  H36 UNL     1       3.845   2.912  -2.204  1.00  0.00           H  
HETATM   84  H37 UNL     1       2.095   2.725  -2.229  1.00  0.00           H  
HETATM   85  H38 UNL     1       2.982   5.089  -1.974  1.00  0.00           H  
HETATM   86  H39 UNL     1       3.714   4.689  -0.419  1.00  0.00           H  
HETATM   87  H40 UNL     1       1.711   6.007  -0.234  1.00  0.00           H  
HETATM   88  H41 UNL     1       0.751   4.834  -1.217  1.00  0.00           H  
HETATM   89  H42 UNL     1       1.781   4.034   1.570  1.00  0.00           H  
HETATM   90  H43 UNL     1       0.526   3.294   0.518  1.00  0.00           H  
HETATM   91  H44 UNL     1      -0.375   4.611   2.342  1.00  0.00           H  
HETATM   92  H45 UNL     1       0.343   6.073   1.669  1.00  0.00           H  
HETATM   93  H46 UNL     1      -0.778   5.900  -0.427  1.00  0.00           H  
HETATM   94  H47 UNL     1      -1.945   6.029   0.901  1.00  0.00           H  
HETATM   95  H48 UNL     1      -2.715   4.582  -0.807  1.00  0.00           H  
HETATM   96  H49 UNL     1      -1.278   3.545  -0.739  1.00  0.00           H  
HETATM   97  H50 UNL     1      -3.346   3.936   1.519  1.00  0.00           H  
HETATM   98  H51 UNL     1      -1.955   2.840   1.590  1.00  0.00           H  
HETATM   99  H52 UNL     1      -2.745   1.604  -0.461  1.00  0.00           H  
HETATM  100  H53 UNL     1      -4.118   2.745  -0.603  1.00  0.00           H  
HETATM  101  H54 UNL     1      -3.391   0.958   1.783  1.00  0.00           H  
HETATM  102  H55 UNL     1      -4.547   0.453   0.489  1.00  0.00           H  
HETATM  103  H56 UNL     1      -5.839   2.698   1.181  1.00  0.00           H  
HETATM  104  H57 UNL     1      -4.641   2.775   2.496  1.00  0.00           H  
HETATM  105  H58 UNL     1      -6.655   2.014   3.391  1.00  0.00           H  
HETATM  106  H59 UNL     1      -5.547   0.572   3.423  1.00  0.00           H  
HETATM  107  H60 UNL     1      -7.842  -0.047   2.922  1.00  0.00           H  
HETATM  108  H61 UNL     1      -7.877   1.151   1.577  1.00  0.00           H  
HETATM  109  H62 UNL     1      -5.989  -1.294   1.471  1.00  0.00           H  
HETATM  110  H63 UNL     1      -6.558  -0.106   0.153  1.00  0.00           H  
HETATM  111  H64 UNL     1      -8.473  -1.922   1.599  1.00  0.00           H  
HETATM  112  H65 UNL     1      -7.656  -2.248  -0.002  1.00  0.00           H  
HETATM  113  H66 UNL     1      -9.318   0.174   0.844  1.00  0.00           H  
HETATM  114  H67 UNL     1      -8.509   0.096  -0.735  1.00  0.00           H  
HETATM  115  H68 UNL     1      -9.205  -1.665  -2.376  1.00  0.00           H  
HETATM  116  H69 UNL     1     -12.956  -3.913  -4.009  1.00  0.00           H  
HETATM  117  H70 UNL     1     -15.468  -3.913  -1.519  1.00  0.00           H  
HETATM  118  H71 UNL     1     -17.728  -2.847   1.038  1.00  0.00           H  
HETATM  119  H72 UNL     1     -17.040  -3.871  -0.273  1.00  0.00           H  
HETATM  120  H73 UNL     1     -16.976  -4.404   1.470  1.00  0.00           H  
HETATM  121  H74 UNL     1     -13.391  -1.764   1.534  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   81   82
CONECT   18   19   83   84
CONECT   19   20   85   86
CONECT   20   21   87   88
CONECT   21   22   89   90
CONECT   22   23   91   92
CONECT   23   24   93   94
CONECT   24   25   95   96
CONECT   25   26   97   98
CONECT   26   27   99  100
CONECT   27   28  101  102
CONECT   28   29  103  104
CONECT   29   30  105  106
CONECT   30   31  107  108
CONECT   31   32  109  110
CONECT   32   33  111  112
CONECT   33   34  113  114
CONECT   34   35   35   47
CONECT   35   36  115
CONECT   36   37   37   38
CONECT   38   39   39   46
CONECT   39   40   41
CONECT   40  116
CONECT   41   42   42  117
CONECT   42   43   45
CONECT   43   44
CONECT   44  118  119  120
CONECT   45   46   46  121
CONECT   46   47
END

HMDB0039739
     RDKit          3D
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one
121122  0  0  0  0  0  0  0  0999 V2000
   13.8871   -4.5021    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9464   -3.0101    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9687   -2.3194    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5741   -2.7146    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321   -2.0451   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6041   -0.5489   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209    0.2005   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1587   -0.0990   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.2202    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784    0.0054    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -1.2961    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -2.1640   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -1.9867   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -0.9595   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    0.4427   -1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857    0.5482   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    1.9637   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    3.0078   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    4.3979   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    4.8910   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    4.2537    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    5.0912    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    5.3202    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    4.1825   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    3.3114    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    2.2437    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079    1.3239    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    2.0369    1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    1.2426    2.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1854    0.4066    2.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7777   -0.6307    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0032   -1.4820    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9488   -0.5335    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1550   -1.2672   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0925   -1.7821   -1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2121   -2.4606   -2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1399   -2.9202   -3.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3551   -2.6193   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4691   -3.2820   -1.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5251   -3.8274   -3.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5980   -3.3969   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5839   -2.8608    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6381   -2.9242    0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8811   -3.5271    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4453   -2.2061    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3126   -2.0677   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2463   -1.4324    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5875   -4.9579    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2026   -4.8413    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8859   -4.9496    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8253   -2.6628    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.7141    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2202   -2.5010   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1060   -1.2140    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4514   -3.8123    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3988   -2.4976    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6227   -2.3885   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -2.3787   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6341   -0.2416    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6247   -0.2474   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7555   -0.1215   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331    1.2892   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117   -1.1121   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856    0.5976   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0535    1.3442    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389   -0.3192    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166    0.8905    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712    0.2465    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683   -1.9254    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125   -1.1868    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -2.7079   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   -3.1534    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429   -2.0811   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -3.0116   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703   -1.0122   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -1.1759   -3.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766    1.0671   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    0.9463   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.3666   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -0.1311   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    2.1301    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    1.8996    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    2.9121   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    2.7255   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    5.0891   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    4.6890   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    6.0065   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    4.8339   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    4.0345    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    3.2936    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748    4.6114    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    6.0731    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    5.9001   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    6.0290    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    4.5817   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    3.5455   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    3.9357    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    2.8397    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    1.6037   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176    2.7452   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907    0.9577    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473    0.4526    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8388    2.6975    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    2.7752    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6552    2.0135    3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472    0.5716    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8421   -0.0470    2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771    1.1507    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -1.2944    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584   -0.1059    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4729   -1.9220    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6563   -2.2479   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3181    0.1742    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5088    0.0960   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2046   -1.6653   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9559   -3.9135   -4.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4681   -3.9133   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7282   -2.8468    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0401   -3.8710   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9760   -4.4043    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3913   -1.7639    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one, 9ci	HMDB
5-Hydroxy-7-methoxy-2-tritriacontylchromone	HMDB

Chemical Formula

C₄₃H₇₄O₄

Average Molecular Weight

655.0453

Monoisotopic Molecular Weight

654.558710856

IUPAC Name

5-hydroxy-7-methoxy-2-tritriacontyl-4H-chromen-4-one

Traditional Name

5-hydroxy-7-methoxy-2-tritriacontylchromen-4-one

CAS Registry Number

144049-68-3

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(O)C=C(OC)C=C2O1

InChI Identifier

InChI=1S/C43H74O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-35-40(44)43-41(45)36-39(46-2)37-42(43)47-38/h35-37,45H,3-34H2,1-2H3

InChI Key

VCUFPKRXFVNKKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039739)
Cell membrane (HMDB: HMDB0039739)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039739)

Source

Exogenous

Exogenous (HMDB: HMDB0039739)

Food

Food (HMDB: HMDB0039739)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039739)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039739)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.3e-14 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	11.12	ALOGPS
logP	16.36	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	202.71 m³·mol⁻¹	ChemAxon
Polarizability	88.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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+H]+	260.837	30932474
DeepCCS	[M-H]-	257.492	30932474
DeepCCS	[M-2H]-	292.543	30932474
DeepCCS	[M+Na]+	268.835	30932474
AllCCS	[M+H]+	273.1	32859911
AllCCS	[M+H-H2O]+	272.2	32859911
AllCCS	[M+NH4]+	273.9	32859911
AllCCS	[M+Na]+	274.1	32859911
AllCCS	[M-H]-	259.7	32859911
AllCCS	[M+Na-2H]-	265.9	32859911
AllCCS	[M+HCOO]-	272.8	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.	10.13 minutes	32390414
Predicted by Siyang on May 30, 2022	48.7839 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.16 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6100.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1387.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	544.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	681.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1173.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2174.8 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	2079.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	136.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4619.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1263.3 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	4021.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1755.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1032.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1265.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1059.7 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	10.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(O)C=C(OC)C=C2O1	5587.7	Standard polar	33892256
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(O)C=C(OC)C=C2O1	4719.2	Standard non polar	33892256
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(O)C=C(OC)C=C2O1	5304.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(O[Si](C)(C)C)C=C(OC)C=C2O1	5266.4	Semi standard non polar	33892256
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(OC)C=C2O1	5477.7	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 - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-4492000000-9d65375cc426cb54e582	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one GC-MS ("5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one 10V, Positive-QTOF	splash10-0a4i-0001009000-2b7c8c725d484f361bb1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one 20V, Positive-QTOF	splash10-052k-0249405000-fc1958aca4c69254c747	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one 40V, Positive-QTOF	splash10-007a-1392643000-ce855ded4ff10579a4ac	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one 10V, Negative-QTOF	splash10-0udi-0000009000-8d0ec31a4f010ba94d19	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one 20V, Negative-QTOF	splash10-0udi-0120009000-a309114ddbe8375dc823	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one 40V, Negative-QTOF	splash10-016s-1700096000-7808048258f85407a085	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one 10V, Negative-QTOF	splash10-0udi-0000009000-28fdfd437dda78da7395	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one 20V, Negative-QTOF	splash10-0udi-0211109000-1053e61333dc90e4d233	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one 40V, Negative-QTOF	splash10-0553-3910022000-e23e96d01bc1acb10e1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one 10V, Positive-QTOF	splash10-0a4i-0000019000-bc46f9155e651d7747c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one 20V, Positive-QTOF	splash10-0a4i-1024797000-0d7974638cf239a9c6d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one 40V, Positive-QTOF	splash10-0gea-2033960000-c872d6a34135a47c6771	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB019381

KNApSAcK ID

Not Available

Chemspider ID

4479724

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5322151

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1879921

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 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one (HMDB0039739)

MOL for HMDB0039739 (5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one)

3D MOL for HMDB0039739 (5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one)

3D SDF for HMDB0039739 (5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one)

3D-SDF for HMDB0039739 (5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one)

PDB for HMDB0039739 (5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one)

3D PDB for HMDB0039739 (5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one)

SMILES for HMDB0039739 (5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one)

INCHI for HMDB0039739 (5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one)

Structure for HMDB0039739 (5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one)

3D Structure for HMDB0039739 (5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra