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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:50 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029507

Secondary Accession Numbers

HMDB29507

Metabolite Identification

Common Name

Mulberrin

Description

Mulberrin, also known as kuwanon C or mul compoound, belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. Thus, mulberrin is considered to be a flavonoid. Mulberrin has been detected, but not quantified in, fruits and jackfruits (Artocarpus heterophyllus). This could make mulberrin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mulberrin.

Structure

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


  Mrv0541 05061304482D          

 31 33  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  2  0  0  0  0
 20 12  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  2  0  0  0  0
 25 17  2  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  2  0  0  0  0
 31 24  1  0  0  0  0
 31 25  1  0  0  0  0
M  END

HMDB0029507
     RDKit          3D
Mulberrin
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.8548   -2.4681   -2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -1.8186   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563   -2.2212    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -0.9006   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -0.2259    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -0.2751    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.6825    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    1.9648   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    2.2570   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    3.5625   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    4.6340   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    5.9411   -1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    4.3776   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    3.0767    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.9795    1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.4644    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.6051    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -0.7048    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    0.3500    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    0.4666   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    0.3383   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120    0.0541   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    0.4853   -2.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.8607    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.9658    2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -2.8891    2.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -2.8076    2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -3.8247    2.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -1.6604    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.4700    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -2.3327    1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -1.8959   -3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9687   -2.4800   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -3.4994   -2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926   -3.0035    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2334   -2.6956   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040   -1.3550    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.6883   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.7227    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    0.8435    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    1.4869   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    3.7291   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    6.3257   -2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    5.2194    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    2.2437    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    1.2839    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.1035    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    0.6743   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.1629   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900   -0.8959    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    0.9135    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    1.3435   -2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767   -0.4292   -3.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.7080   -3.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -2.7976    2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -3.7925    2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103   -4.0606    2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30  6  1  0
 14  8  1  0
 29 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
M  END


  Mrv0541 05061304482D          

 31 33  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  2  0  0  0  0
 20 12  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 22 21  2  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  2  0  0  0  0
 25 17  2  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  2  0  0  0  0
 31 24  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029507

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3

> <INCHI_KEY>
UWQYBLOHTQWSQD-UHFFFAOYSA-N

> <FORMULA>
C25H26O6

> <MOLECULAR_WEIGHT>
422.4703

> <EXACT_MASS>
422.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.73328386893443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.742386910666667

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.115940691235545

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.417472047580813

> <JCHEM_PKA_STRONGEST_BASIC>
-5.178828395020351

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
122.69629999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mulberrin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029507
     RDKit          3D
Mulberrin
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.8548   -2.4681   -2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -1.8186   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563   -2.2212    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -0.9006   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -0.2259    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -0.2751    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.6825    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    1.9648   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    2.2570   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    3.5625   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    4.6340   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    5.9411   -1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    4.3776   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    3.0767    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.9795    1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.4644    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.6051    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -0.7048    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    0.3500    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    0.4666   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    0.3383   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120    0.0541   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    0.4853   -2.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.8607    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.9658    2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -2.8891    2.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -2.8076    2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -3.8247    2.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -1.6604    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.4700    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -2.3327    1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -1.8959   -3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9687   -2.4800   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -3.4994   -2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926   -3.0035    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2334   -2.6956   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040   -1.3550    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.6883   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.7227    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    0.8435    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    1.4869   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    3.7291   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    6.3257   -2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    5.2194    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    2.2437    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    1.2839    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.1035    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    0.6743   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.1629   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900   -0.8959    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    0.9135    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    1.3435   -2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767   -0.4292   -3.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.7080   -3.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -2.7976    2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -3.7925    2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103   -4.0606    2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30  6  1  0
 14  8  1  0
 29 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5    8   13                                                       
CONECT    6    9   14                                                       
CONECT    7   10   15                                                       
CONECT    8    5   17                                                       
CONECT    9    6   18                                                       
CONECT   10    7   16                                                       
CONECT   11   15   19                                                       
CONECT   12   20   21                                                       
CONECT   13    1    2    5                                                  
CONECT   14    3    4    6                                                  
CONECT   15    7   11   26                                                  
CONECT   16   10   19   24                                                  
CONECT   17    8   20   25                                                  
CONECT   18    9   23   24                                                  
CONECT   19   11   16   27                                                  
CONECT   20   12   17   28                                                  
CONECT   21   12   22   29                                                  
CONECT   22   21   23   25                                                  
CONECT   23   18   22   30                                                  
CONECT   24   16   18   31                                                  
CONECT   25   17   22   31                                                  
CONECT   26   15                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   23                                                            
CONECT   31   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0029507
HETATM    1  C1  UNL     1      -4.855  -2.468  -2.262  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.491  -1.819  -0.959  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.256  -2.221   0.241  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.532  -0.901  -0.880  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.124  -0.226   0.368  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.677  -0.275   0.616  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.791   0.682   0.276  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.104   1.965  -0.321  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.043   2.257  -1.244  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.313   3.562  -1.684  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.624   4.634  -1.192  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.891   5.941  -1.633  1.00  0.00           O  
HETATM   13  C12 UNL     1      -0.663   4.378  -0.254  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.391   3.077   0.189  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.585   2.980   1.133  1.00  0.00           O  
HETATM   16  O3  UNL     1       0.520   0.464   0.518  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.978  -0.605   1.053  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.355  -0.705   1.240  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.299   0.350   0.856  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.484   0.467  -0.604  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.634   0.338  -1.241  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.912   0.054  -0.547  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.659   0.485  -2.742  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.832  -1.861   1.813  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.213  -1.966   2.003  1.00  0.00           O  
HETATM   26  C22 UNL     1       2.009  -2.889   2.195  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.612  -2.808   2.014  1.00  0.00           C  
HETATM   28  O5  UNL     1      -0.183  -3.825   2.393  1.00  0.00           O  
HETATM   29  C24 UNL     1       0.133  -1.660   1.445  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.190  -1.470   1.215  1.00  0.00           C  
HETATM   31  O6  UNL     1      -2.023  -2.333   1.520  1.00  0.00           O  
HETATM   32  H1  UNL     1      -4.436  -1.896  -3.109  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.969  -2.480  -2.406  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.505  -3.499  -2.340  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.693  -3.004   0.782  1.00  0.00           H  
HETATM   36  H5  UNL     1      -6.233  -2.696  -0.062  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.504  -1.355   0.917  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.038  -0.688  -1.824  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.640  -0.723   1.238  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.456   0.844   0.304  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.621   1.487  -1.724  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.083   3.729  -2.429  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.361   6.326  -2.421  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.113   5.219   0.138  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.951   2.244   1.637  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.050   1.284   1.378  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.341   0.104   1.251  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.598   0.674  -1.189  1.00  0.00           H  
HETATM   49  H18 UNL     1       6.704  -0.163  -1.277  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.790  -0.896   0.031  1.00  0.00           H  
HETATM   51  H20 UNL     1       6.176   0.914   0.110  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.351   1.343  -2.959  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.077  -0.429  -3.226  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.663   0.708  -3.123  1.00  0.00           H  
HETATM   55  H24 UNL     1       4.608  -2.798   2.421  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.379  -3.792   2.642  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.110  -4.061   2.404  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7    7   30
CONECT    7    8   16
CONECT    8    9    9   14
CONECT    9   10   41
CONECT   10   11   11   42
CONECT   11   12   13
CONECT   12   43
CONECT   13   14   14   44
CONECT   14   15
CONECT   15   45
CONECT   16   17
CONECT   17   18   18   29
CONECT   18   19   24
CONECT   19   20   46   47
CONECT   20   21   21   48
CONECT   21   22   23
CONECT   22   49   50   51
CONECT   23   52   53   54
CONECT   24   25   26   26
CONECT   25   55
CONECT   26   27   56
CONECT   27   28   29   29
CONECT   28   57
CONECT   29   30
CONECT   30   31   31
END

HMDB0029507
     RDKit          3D
Mulberrin
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.8548   -2.4681   -2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -1.8186   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563   -2.2212    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -0.9006   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -0.2259    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -0.2751    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.6825    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    1.9648   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    2.2570   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    3.5625   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    4.6340   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    5.9411   -1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    4.3776   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    3.0767    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    2.9795    1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.4644    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.6051    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -0.7048    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    0.3500    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    0.4666   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    0.3383   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120    0.0541   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    0.4853   -2.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.8607    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.9658    2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -2.8891    2.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -2.8076    2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -3.8247    2.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -1.6604    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.4700    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -2.3327    1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -1.8959   -3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9687   -2.4800   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -3.4994   -2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926   -3.0035    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2334   -2.6956   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040   -1.3550    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.6883   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.7227    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    0.8435    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    1.4869   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    3.7291   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    6.3257   -2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    5.2194    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    2.2437    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    1.2839    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.1035    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    0.6743   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.1629   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900   -0.8959    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    0.9135    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    1.3435   -2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767   -0.4292   -3.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.7080   -3.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -2.7976    2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -3.7925    2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103   -4.0606    2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30  6  1  0
 14  8  1  0
 29 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-buten-1-yl)-4H-chromen-4-one	MeSH
Kuwanon C	MeSH
Mul compoound	MeSH
Norartocarpin	ChEMBL, HMDB
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one	HMDB
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₂₅H₂₆O₆

Average Molecular Weight

422.4703

Monoisotopic Molecular Weight

422.172938564

IUPAC Name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

mulberrin

CAS Registry Number

62949-79-5

SMILES

CC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3

InChI Key

UWQYBLOHTQWSQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

8-prenylated flavones

Alternative Parents

Substituents

3-prenylated flavone
8-prenylated flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110895 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029507)

Cellular substructure

Membrane (HMDB: HMDB0029507)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029507)

Source

Endogenous

Endogenous (HMDB: HMDB0029507)

Plant

Plant (HMDB: HMDB0029507)

Exogenous

Food

Food (HMDB: HMDB0029507)

Fruit

Tropical fruit

Jackfruit (FooDB: FOOD00384)

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	148 - 150 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0077 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	0.0059 g/L	ALOGPS
logP	4.66	ALOGPS
logP	5.74	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.7 m³·mol⁻¹	ChemAxon
Polarizability	45.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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]+	203.068	30932474
DeepCCS	[M-H]-	200.672	30932474
DeepCCS	[M-2H]-	233.6	30932474
DeepCCS	[M+Na]+	209.078	30932474
AllCCS	[M+H]+	202.6	32859911
AllCCS	[M+H-H2O]+	199.9	32859911
AllCCS	[M+NH4]+	205.0	32859911
AllCCS	[M+Na]+	205.7	32859911
AllCCS	[M-H]-	197.4	32859911
AllCCS	[M+Na-2H]-	197.1	32859911
AllCCS	[M+HCOO]-	196.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mulberrin	CC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	5668.9	Standard polar	33892256
Mulberrin	CC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	3589.4	Standard non polar	33892256
Mulberrin	CC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	3746.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mulberrin,1TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O	3606.3	Semi standard non polar	33892256
Mulberrin,1TMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O	3621.2	Semi standard non polar	33892256
Mulberrin,1TMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3599.0	Semi standard non polar	33892256
Mulberrin,1TMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3607.3	Semi standard non polar	33892256
Mulberrin,2TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O	3506.7	Semi standard non polar	33892256
Mulberrin,2TMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O	3498.5	Semi standard non polar	33892256
Mulberrin,2TMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3507.0	Semi standard non polar	33892256
Mulberrin,2TMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O	3512.8	Semi standard non polar	33892256
Mulberrin,2TMS,isomer #5	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O	3503.0	Semi standard non polar	33892256
Mulberrin,2TMS,isomer #6	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3501.0	Semi standard non polar	33892256
Mulberrin,3TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C2C1=O	3442.4	Semi standard non polar	33892256
Mulberrin,3TMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3450.0	Semi standard non polar	33892256
Mulberrin,3TMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3417.3	Semi standard non polar	33892256
Mulberrin,3TMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O)=C2C1=O	3451.7	Semi standard non polar	33892256
Mulberrin,4TMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	3452.5	Semi standard non polar	33892256
Mulberrin,1TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3871.2	Semi standard non polar	33892256
Mulberrin,1TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	3876.6	Semi standard non polar	33892256
Mulberrin,1TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3856.7	Semi standard non polar	33892256
Mulberrin,1TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3874.5	Semi standard non polar	33892256
Mulberrin,2TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3991.0	Semi standard non polar	33892256
Mulberrin,2TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3959.8	Semi standard non polar	33892256
Mulberrin,2TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3958.1	Semi standard non polar	33892256
Mulberrin,2TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	3980.6	Semi standard non polar	33892256
Mulberrin,2TBDMS,isomer #5	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	3956.5	Semi standard non polar	33892256
Mulberrin,2TBDMS,isomer #6	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O	3989.5	Semi standard non polar	33892256
Mulberrin,3TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4061.0	Semi standard non polar	33892256
Mulberrin,3TBDMS,isomer #2	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4046.7	Semi standard non polar	33892256
Mulberrin,3TBDMS,isomer #3	CC(C)=CCC1=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4012.9	Semi standard non polar	33892256
Mulberrin,3TBDMS,isomer #4	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	4047.4	Semi standard non polar	33892256
Mulberrin,4TBDMS,isomer #1	CC(C)=CCC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)OC2=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4191.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Mulberrin EI-B (Non-derivatized)	splash10-00fr-0009400000-4210925cffaf9d547765	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Mulberrin CI-B (Non-derivatized)	splash10-00di-0416900000-f111c5634d6c35fe8cf3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Mulberrin EI-B (Non-derivatized)	splash10-00fr-0009400000-4210925cffaf9d547765	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Mulberrin CI-B (Non-derivatized)	splash10-00di-0416900000-f111c5634d6c35fe8cf3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aou-2019500000-681e51a2035ca411b11d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrin GC-MS (3 TMS) - 70eV, Positive	splash10-00di-2000049000-282e16483c6a51e2dece	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mulberrin , negative-QTOF	splash10-00dj-0381900000-5daf56305381c76fe39f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mulberrin , positive-QTOF	splash10-03di-0169100000-df344304a65e8cc8f112	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mulberrin 10V, Negative-QTOF	splash10-00di-0000900000-376cb197500f25a7043c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mulberrin 40V, Positive-QTOF	splash10-01ox-0195000000-417a108ee85084839615	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mulberrin 10V, Positive-QTOF	splash10-00di-0003900000-0abc4043209d5d666f25	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mulberrin 20V, Positive-QTOF	splash10-03di-0009200000-4074bffc856e7e73d7a9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mulberrin 40V, Negative-QTOF	splash10-0a4j-0793000000-72e0c35055d32ed9d5bf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mulberrin 20V, Negative-QTOF	splash10-00dj-0292800000-cf22a48248f4e1db71bd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrin 10V, Positive-QTOF	splash10-00di-0006900000-fd95aa3cd25c625702b9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrin 20V, Positive-QTOF	splash10-014i-2009300000-b97e07d01f6207f5d75c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrin 40V, Positive-QTOF	splash10-0aor-3191000000-5b01af00f877bf1a9775	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrin 10V, Negative-QTOF	splash10-00di-0000900000-6ecdd57fad95a8cbc69b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrin 20V, Negative-QTOF	splash10-00di-0116900000-5595afe27978edcac724	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrin 40V, Negative-QTOF	splash10-0a6r-1926100000-fcdbb18f8190aa49e7c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrin 10V, Positive-QTOF	splash10-00di-0000900000-9a76091e85d6c52ac33b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrin 20V, Positive-QTOF	splash10-00di-0000900000-9a76091e85d6c52ac33b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrin 40V, Positive-QTOF	splash10-00di-0090400000-90fe89499a70443b99e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrin 10V, Negative-QTOF	splash10-00di-0000900000-992577a540f8cfc09aec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrin 20V, Negative-QTOF	splash10-00di-0000900000-992577a540f8cfc09aec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrin 40V, Negative-QTOF	splash10-00kf-0190100000-03f43a9deaf0a910f41c	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

FDB000642

KNApSAcK ID

C00004028

Chemspider ID

4587687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5481958

PDB ID

Not Available

ChEBI ID

544480

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810051

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 Mulberrin (HMDB0029507)

MOL for HMDB0029507 (Mulberrin)

3D MOL for HMDB0029507 (Mulberrin)

3D SDF for HMDB0029507 (Mulberrin)

3D-SDF for HMDB0029507 (Mulberrin)

PDB for HMDB0029507 (Mulberrin)

3D PDB for HMDB0029507 (Mulberrin)

SMILES for HMDB0029507 (Mulberrin)

INCHI for HMDB0029507 (Mulberrin)

Structure for HMDB0029507 (Mulberrin)

3D Structure for HMDB0029507 (Mulberrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra