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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:04 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030794

Secondary Accession Numbers

HMDB30794

Metabolite Identification

Common Name

Morellin

Description

Morellin belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Based on a literature review a small amount of articles have been published on Morellin.

Structure

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


  Mrv0541 02241219142D          

 40 45  0  0  0  0            999 V2000
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0030794
     RDKit          3D
Morellin
 76 81  0  0  0  0  0  0  0  0999 V2000
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 39 76  1  0
M  END


  Mrv0541 02241219142D          

 40 45  0  0  0  0            999 V2000
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    1.6118   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 35  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030794

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C=O)OC5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-

> <INCHI_KEY>
COQAPWLZSHQTKA-ZDLGFXPLSA-N

> <FORMULA>
C33H36O7

> <MOLECULAR_WEIGHT>
544.6347

> <EXACT_MASS>
544.246103506

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
58.78675980552971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enal

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
5.887472891333335

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.748296121006536

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77725783709278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9671056190627376

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
154.5106

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030794
     RDKit          3D
Morellin
 76 81  0  0  0  0  0  0  0  0999 V2000
    3.8789    3.1191   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    1.9154   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    1.1013   -3.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    1.5836   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.4192   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -0.3748   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -1.1832    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -1.9320    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -1.8377    2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -2.5267    3.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -1.0177    2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -0.2829    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.5457    0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    0.6495    1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.0562    2.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    0.1598    3.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    0.9016    3.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446    2.2815    3.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    2.1161    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    2.4017    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    2.7669   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    3.5758    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    1.2528    0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    0.2199    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -1.0860    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -1.5806   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -1.7925   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438   -2.3096   -2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -1.5467   -2.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -1.7758   -3.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    0.1990    2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404   -0.3612    2.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -0.9212    3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -1.5700    4.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -2.7731    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -2.8390    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -2.0934   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -2.9875   -2.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -1.1336   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -1.3152   -0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    2.9982   -2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    3.9810   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    3.3642   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    0.0188   -3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.3978   -3.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    1.3827   -4.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    2.2322   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    0.7756   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787   -0.1991   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -3.1424    3.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -0.1546    4.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837    0.9646    4.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    2.7225    3.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    2.8972    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    2.7354    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    2.7130   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    2.1365   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    3.8172   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620    4.0883   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    4.3461    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    3.2348    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -0.9510   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -1.8310    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637   -1.8038    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -3.4082   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268   -2.0322   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270   -1.8523   -3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -1.1788   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.3428    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -3.4998    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -3.3652   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -2.3323   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -3.7933   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407   -0.2757   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561   -1.7255   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -0.8303   -2.1408 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 24 31  1  0
 31 32  2  0
 15 33  1  0
 33 34  2  0
  8 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 12  6  2  0
 19 14  1  0
 40  7  1  0
 33 11  1  0
 24 14  1  0
 31 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
 10 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 35 69  1  0
 36 70  1  0
 38 71  1  0
 38 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.066   2.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.825   3.009   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.487   2.245   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.487   0.717   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.825  -0.048   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.149   4.537   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.149   3.009   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.908   2.245   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.429   3.009   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.767   2.245   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.009   3.009   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.346   2.245   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.875   2.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.639   1.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.767   0.717   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.429  -0.048   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.908   0.717   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.149  -0.048   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.149  -1.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.487  -2.245   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.429   4.537   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.404  -0.048   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.066   0.717   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.404   1.481   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.149  -4.537   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.487  -3.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.825  -4.537   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.346  -0.812   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.429  -4.537   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.429  -3.009   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.908  -2.245   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.149  -3.009   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.767  -2.245   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.767  -0.812   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.009  -0.048   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.346   0.717   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.684  -0.048   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.875  -2.245   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.875  -0.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.404  -0.812   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4   23                                                       
CONECT    6    7                                                            
CONECT    7    3    6    8                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   39                                                  
CONECT   15   10   14   16   35                                             
CONECT   16   15   17                                                       
CONECT   17    8   16   18                                                  
CONECT   18    4   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   26                                                       
CONECT   21    9                                                            
CONECT   22   23                                                            
CONECT   23    1    5   22   24                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   20   25   27                                                  
CONECT   27   26                                                            
CONECT   28   35   39                                                       
CONECT   29   30                                                            
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   15   28   34   36                                             
CONECT   36   12   35   37                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   14   28   38   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0030794
HETATM    1  C1  UNL     1       3.879   3.119  -2.031  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.021   1.915  -2.201  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.186   1.101  -3.424  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.126   1.584  -1.303  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.213   0.419  -1.344  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.421  -0.375  -0.107  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.526  -1.183   0.031  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.726  -1.932   1.196  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.789  -1.838   2.197  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.878  -2.527   3.390  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.662  -1.018   2.064  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.471  -0.283   0.914  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.646   0.546   0.752  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.699   0.650   1.654  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.469  -0.056   2.936  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.382   0.160   3.892  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.601   0.902   3.393  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.045   2.281   3.004  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.056   2.116   1.887  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.767   2.402   0.583  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.747   2.767  -0.504  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.715   3.576   0.714  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.393   1.253   0.184  1.00  0.00           O  
HETATM   24  C21 UNL     1      -3.039   0.220   1.021  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.881  -1.086   0.296  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.089  -1.581  -0.343  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.225  -1.792  -1.638  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.544  -2.310  -2.151  1.00  0.00           C  
HETATM   29  C26 UNL     1      -3.161  -1.547  -2.590  1.00  0.00           C  
HETATM   30  O4  UNL     1      -3.372  -1.776  -3.817  1.00  0.00           O  
HETATM   31  C27 UNL     1      -3.987   0.199   2.148  1.00  0.00           C  
HETATM   32  O5  UNL     1      -5.040  -0.361   2.081  1.00  0.00           O  
HETATM   33  C28 UNL     1      -0.327  -0.921   3.131  1.00  0.00           C  
HETATM   34  O6  UNL     1      -0.204  -1.570   4.204  1.00  0.00           O  
HETATM   35  C29 UNL     1       3.904  -2.773   1.308  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.775  -2.839   0.339  1.00  0.00           C  
HETATM   37  C31 UNL     1       4.646  -2.093  -0.909  1.00  0.00           C  
HETATM   38  C32 UNL     1       4.676  -2.988  -2.133  1.00  0.00           C  
HETATM   39  C33 UNL     1       5.826  -1.134  -1.069  1.00  0.00           C  
HETATM   40  O7  UNL     1       3.493  -1.315  -0.936  1.00  0.00           O  
HETATM   41  H1  UNL     1       4.824   2.998  -2.615  1.00  0.00           H  
HETATM   42  H2  UNL     1       3.347   3.981  -2.530  1.00  0.00           H  
HETATM   43  H3  UNL     1       4.071   3.364  -0.972  1.00  0.00           H  
HETATM   44  H4  UNL     1       3.190   0.019  -3.274  1.00  0.00           H  
HETATM   45  H5  UNL     1       4.115   1.398  -3.962  1.00  0.00           H  
HETATM   46  H6  UNL     1       2.358   1.383  -4.129  1.00  0.00           H  
HETATM   47  H7  UNL     1       2.032   2.232  -0.417  1.00  0.00           H  
HETATM   48  H8  UNL     1       0.161   0.776  -1.429  1.00  0.00           H  
HETATM   49  H9  UNL     1       1.479  -0.199  -2.219  1.00  0.00           H  
HETATM   50  H10 UNL     1       2.613  -3.142   3.629  1.00  0.00           H  
HETATM   51  H11 UNL     1      -2.268  -0.155   4.901  1.00  0.00           H  
HETATM   52  H12 UNL     1      -4.384   0.965   4.141  1.00  0.00           H  
HETATM   53  H13 UNL     1      -2.602   2.722   3.916  1.00  0.00           H  
HETATM   54  H14 UNL     1      -3.926   2.897   2.735  1.00  0.00           H  
HETATM   55  H15 UNL     1      -1.148   2.735   2.012  1.00  0.00           H  
HETATM   56  H16 UNL     1      -0.700   2.713  -0.105  1.00  0.00           H  
HETATM   57  H17 UNL     1      -1.869   2.136  -1.403  1.00  0.00           H  
HETATM   58  H18 UNL     1      -1.889   3.817  -0.847  1.00  0.00           H  
HETATM   59  H19 UNL     1      -3.762   4.088  -0.291  1.00  0.00           H  
HETATM   60  H20 UNL     1      -3.361   4.346   1.414  1.00  0.00           H  
HETATM   61  H21 UNL     1      -4.755   3.235   0.903  1.00  0.00           H  
HETATM   62  H22 UNL     1      -2.078  -0.951  -0.445  1.00  0.00           H  
HETATM   63  H23 UNL     1      -2.500  -1.831   1.034  1.00  0.00           H  
HETATM   64  H24 UNL     1      -4.964  -1.804   0.277  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.546  -3.408  -2.216  1.00  0.00           H  
HETATM   66  H26 UNL     1      -6.327  -2.032  -1.406  1.00  0.00           H  
HETATM   67  H27 UNL     1      -5.827  -1.852  -3.102  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.174  -1.179  -2.371  1.00  0.00           H  
HETATM   69  H29 UNL     1       4.017  -3.343   2.243  1.00  0.00           H  
HETATM   70  H30 UNL     1       5.628  -3.500   0.516  1.00  0.00           H  
HETATM   71  H31 UNL     1       5.708  -3.365  -2.266  1.00  0.00           H  
HETATM   72  H32 UNL     1       4.466  -2.332  -3.010  1.00  0.00           H  
HETATM   73  H33 UNL     1       3.931  -3.793  -2.089  1.00  0.00           H  
HETATM   74  H34 UNL     1       5.741  -0.276  -0.383  1.00  0.00           H  
HETATM   75  H35 UNL     1       6.756  -1.726  -0.920  1.00  0.00           H  
HETATM   76  H36 UNL     1       5.812  -0.830  -2.141  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4    4
CONECT    3   44   45   46
CONECT    4    5   47
CONECT    5    6   48   49
CONECT    6    7   12   12
CONECT    7    8    8   40
CONECT    8    9   35
CONECT    9   10   11   11
CONECT   10   50
CONECT   11   12   33
CONECT   12   13
CONECT   13   14
CONECT   14   15   19   24
CONECT   15   16   16   33
CONECT   16   17   51
CONECT   17   18   31   52
CONECT   18   19   53   54
CONECT   19   20   55
CONECT   20   21   22   23
CONECT   21   56   57   58
CONECT   22   59   60   61
CONECT   23   24
CONECT   24   25   31
CONECT   25   26   62   63
CONECT   26   27   27   64
CONECT   27   28   29
CONECT   28   65   66   67
CONECT   29   30   30   68
CONECT   31   32   32
CONECT   33   34   34
CONECT   35   36   36   69
CONECT   36   37   70
CONECT   37   38   39   40
CONECT   38   71   72   73
CONECT   39   74   75   76
END

HMDB0030794
     RDKit          3D
Morellin
 76 81  0  0  0  0  0  0  0  0999 V2000
    3.8789    3.1191   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    1.9154   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    1.1013   -3.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    1.5836   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.4192   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -0.3748   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -1.1832    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -1.9320    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -1.8377    2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -2.5267    3.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -1.0177    2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -0.2829    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.5457    0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    0.6495    1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.0562    2.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    0.1598    3.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    0.9016    3.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446    2.2815    3.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    2.1161    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    2.4017    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    2.7669   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    3.5758    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    1.2528    0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    0.2199    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -1.0860    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -1.5806   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -1.7925   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438   -2.3096   -2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -1.5467   -2.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -1.7758   -3.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870    0.1990    2.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404   -0.3612    2.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -0.9212    3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -1.5700    4.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -2.7731    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -2.8390    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -2.0934   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -2.9875   -2.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -1.1336   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -1.3152   -0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    2.9982   -2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    3.9810   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    3.3642   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    0.0188   -3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.3978   -3.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    1.3827   -4.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    2.2322   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    0.7756   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787   -0.1991   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135   -3.1424    3.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -0.1546    4.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837    0.9646    4.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    2.7225    3.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    2.8972    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    2.7354    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    2.7130   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    2.1365   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    3.8172   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620    4.0883   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    4.3461    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    3.2348    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -0.9510   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -1.8310    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637   -1.8038    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -3.4082   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268   -2.0322   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8270   -1.8523   -3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -1.1788   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.3428    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -3.4998    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -3.3652   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -2.3323   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -3.7933   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407   -0.2757   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561   -1.7255   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121   -0.8303   -2.1408 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 24 31  1  0
 31 32  2  0
 15 33  1  0
 33 34  2  0
  8 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 12  6  2  0
 19 14  1  0
 40  7  1  0
 33 11  1  0
 24 14  1  0
 31 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
 10 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 35 69  1  0
 36 70  1  0
 38 71  1  0
 38 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₃₆O₇

Average Molecular Weight

544.6347

Monoisotopic Molecular Weight

544.246103506

IUPAC Name

(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enal

Traditional Name

CAS Registry Number

1183-12-6

SMILES

CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C=O)OC5(C)C

InChI Identifier

InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-

InChI Key

COQAPWLZSHQTKA-ZDLGFXPLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl ketone
Alkyl aryl ether
Oxepane
Cyclohexenone
Benzenoid
Vinylogous acid
Alpha,beta-unsaturated aldehyde
Tetrahydrofuran
Enal
Ketone
Oxacycle
Dialkyl ether
Ether
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cyclic ketone (CHEBI:6995 )
phenols (CHEBI:6995 )
organic heterohexacyclic compound (CHEBI:6995 )
cyclic ether (CHEBI:6995 )
aldehyde (CHEBI:6995 )
polycyclic cage (CHEBI:6995 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030794)

Cellular substructure

Membrane (HMDB: HMDB0030794)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030794)

Source

Endogenous

Endogenous (HMDB: HMDB0030794)

Plant

Plant (HMDB: HMDB0030794)

Exogenous

Food

Food (HMDB: HMDB0030794)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	154 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	4.92	ALOGPS
logP	5.89	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	154.51 m³·mol⁻¹	ChemAxon
Polarizability	58.79 Å³	ChemAxon
Number of Rings	6	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
DarkChem	[M+H]+	228.24	31661259
DarkChem	[M-H]-	219.882	31661259
DeepCCS	[M-2H]-	263.844	30932474
DeepCCS	[M+Na]+	238.356	30932474
AllCCS	[M+H]+	226.6	32859911
AllCCS	[M+H-H2O]+	225.0	32859911
AllCCS	[M+NH4]+	228.1	32859911
AllCCS	[M+Na]+	228.5	32859911
AllCCS	[M-H]-	235.7	32859911
AllCCS	[M+Na-2H]-	237.6	32859911
AllCCS	[M+HCOO]-	239.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Morellin	CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C=O)OC5(C)C	5242.9	Standard polar	33892256
Morellin	CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C=O)OC5(C)C	3872.1	Standard non polar	33892256
Morellin	CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C=O)OC5(C)C	3859.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Morellin,1TMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)C=O)C5=O)C(=O)C2=C(O[Si](C)(C)C)C2=C1OC(C)(C)C=C2	3947.7	Semi standard non polar	33892256
Morellin,1TMS,isomer #2	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C)C3(C/C=C(/C)C=O)OC(C)(C)C4C5)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	3837.2	Semi standard non polar	33892256
Morellin,2TMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C)C3(C/C=C(/C)C=O)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C)C2=C1OC(C)(C)C=C2	3796.9	Semi standard non polar	33892256
Morellin,2TMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C)C3(C/C=C(/C)C=O)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C)C2=C1OC(C)(C)C=C2	3706.9	Standard non polar	33892256
Morellin,1TBDMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5CC3C(C)(C)OC4(C/C=C(/C)C=O)C5=O)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C)(C)C=C2	4177.2	Semi standard non polar	33892256
Morellin,1TBDMS,isomer #2	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)C=O)OC(C)(C)C4C5)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2	4065.5	Semi standard non polar	33892256
Morellin,2TBDMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)C=O)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C)(C)C=C2	4242.3	Semi standard non polar	33892256
Morellin,2TBDMS,isomer #1	CC(C)=CCC1=C2OC34C(=CC5=C(O[Si](C)(C)C(C)(C)C)C3(C/C=C(/C)C=O)OC(C)(C)C4C5)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(C)(C)C=C2	4040.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Morellin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-6000290000-db4704a55428dbe82ecd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellin GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-5200049000-02906fed76ff1d35fa38	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellin GC-MS ("Morellin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morellin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-14	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 - Morellin 10V, Positive-QTOF	splash10-0002-1010290000-2130ba2fbb49ba22cc57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellin 20V, Positive-QTOF	splash10-00li-8041980000-146f8b17c9142c45077b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellin 40V, Positive-QTOF	splash10-00m0-4190110000-b9992a78b793d0055bb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellin 10V, Negative-QTOF	splash10-0006-0010190000-2c2ef4cf0af1bf597ce7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellin 20V, Negative-QTOF	splash10-0006-1042390000-bdc0b18e81be467cc495	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellin 40V, Negative-QTOF	splash10-0a4i-2691020000-409d86e7bc9009e187e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellin 10V, Negative-QTOF	splash10-0006-0000090000-1bba958feeb8b688ab6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellin 20V, Negative-QTOF	splash10-0006-0000090000-73a38e0bde3c4bb364be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellin 40V, Negative-QTOF	splash10-0uy3-5090340000-df9fe6e2d845bf6be519	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellin 10V, Positive-QTOF	splash10-0002-0000290000-aa1e42493aa788b2fb25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellin 20V, Positive-QTOF	splash10-002k-0000490000-40556030a0cbf9fc25ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morellin 40V, Positive-QTOF	splash10-0kbo-5000940000-2d4da3cb63b9bef64259	2021-09-23	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

Not Available

KNApSAcK ID

C00002967

Chemspider ID

28639413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71306322

PDB ID

Not Available

ChEBI ID

6995

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Morellin (HMDB0030794)

MOL for HMDB0030794 (Morellin)

3D MOL for HMDB0030794 (Morellin)

3D SDF for HMDB0030794 (Morellin)

3D-SDF for HMDB0030794 (Morellin)

PDB for HMDB0030794 (Morellin)

3D PDB for HMDB0030794 (Morellin)

SMILES for HMDB0030794 (Morellin)

INCHI for HMDB0030794 (Morellin)

Structure for HMDB0030794 (Morellin)

3D Structure for HMDB0030794 (Morellin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra