Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:58:20 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034179

Secondary Accession Numbers

HMDB34179

Metabolite Identification

Common Name

Malabaricano

Description

Malabaricano belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. Malabaricano has been detected, but not quantified in, herbs and spices. This could make malabaricano a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Malabaricano.

Structure

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

HMDB0034179
     RDKit          3D
Malabaricano
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.8903    1.5825   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    2.6398   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    2.5870   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.4175    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    1.3198    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    0.1088    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -0.1154    1.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -0.4922    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -0.8784   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -1.6992    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -2.0132   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -1.5506   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354   -1.9076   -1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -0.7279   -1.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.2345   -3.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    0.6033   -3.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -0.4147   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -1.5443    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -2.9380    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -1.1325    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -2.1501    2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    2.4533    1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    3.5882    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    3.6871   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    4.8604   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    1.8046   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    0.6332   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    1.5140    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    0.6246    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    0.2600    3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    0.4027   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -2.0992    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -2.6574    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1678   -2.5067   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    1.4470   -3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    0.0900   -4.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.1096   -4.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    0.2446   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -1.5187   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.6228    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -3.1603    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.2117   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.0890    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -1.8037    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -3.1529    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -2.1207    3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    2.4015    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    4.4857    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    4.8764   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
  8 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20  6  1  0
 17  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
M  END

  Mrv0541 05061310452D          

 25 27  0  0  0  0            999 V2000
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  1  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034179

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC(C(C)C1C)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3

> <INCHI_KEY>
GMXMKSFJQLFOSO-UHFFFAOYSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.4016

> <EXACT_MASS>
344.162373878

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.29002043699664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.906299754333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.211830511977292

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.609770520649167

> <JCHEM_PKA_STRONGEST_BASIC>
-4.075937576695322

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
94.95049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034179
     RDKit          3D
Malabaricano
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.8903    1.5825   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    2.6398   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    2.5870   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.4175    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    1.3198    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    0.1088    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -0.1154    1.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -0.4922    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -0.8784   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -1.6992    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -2.0132   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -1.5506   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354   -1.9076   -1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -0.7279   -1.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.2345   -3.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    0.6033   -3.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -0.4147   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -1.5443    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -2.9380    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -1.1325    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -2.1501    2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    2.4533    1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    3.5882    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    3.6871   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    4.8604   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    1.8046   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    0.6332   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    1.5140    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    0.6246    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    0.2600    3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    0.4027   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -2.0992    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -2.6574    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1678   -2.5067   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    1.4470   -3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    0.0900   -4.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.1096   -4.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    0.2446   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -1.5187   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.6228    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -3.1603    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.2117   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.0890    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -1.8037    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -3.1529    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -2.1207    3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    2.4015    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    4.4857    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    4.8764   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
  8 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20  6  1  0
 17  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  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       0.242   3.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.081  -1.511   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.612   0.754   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.419  -0.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.499   5.352   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.514  -1.993   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.963   5.828   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.739   0.820   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.323   2.815   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.793   0.659   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.017  -1.833   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.108   4.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.644  -0.426   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.788   3.291   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.923  -3.078   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -9.573   5.273   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.175  -0.265   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.932   2.261   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.238   1.905   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    7   13                                                       
CONECT    6    8   14                                                       
CONECT    7    5   15                                                       
CONECT    8    6   16                                                       
CONECT    9   13   17                                                       
CONECT   10   14   18                                                       
CONECT   11    1   12   19                                                  
CONECT   12    2   11   20                                                  
CONECT   13    5    9   19                                                  
CONECT   14    6   10   20                                                  
CONECT   15    7   17   21                                                  
CONECT   16    8   18   22                                                  
CONECT   17    9   15   23                                                  
CONECT   18   10   16   24                                                  
CONECT   19   11   13   25                                                  
CONECT   20   12   14   25                                                  
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23    3   17                                                       
CONECT   24    4   18                                                       
CONECT   25   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0034179
HETATM    1  C1  UNL     1       4.890   1.583  -0.799  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.984   2.640  -0.732  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.773   2.587  -0.056  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.391   1.418   0.618  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.217   1.320   1.291  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.801   0.109   1.993  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.596  -0.115   1.759  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.542  -0.492   0.434  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.845  -0.878  -0.127  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.710  -1.699   0.553  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.911  -2.013  -0.043  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.292  -1.551  -1.282  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.535  -1.908  -1.840  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.425  -0.728  -1.965  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.742  -0.235  -3.198  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.940   0.603  -3.973  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.223  -0.415  -1.366  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.498  -1.544   0.380  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.008  -2.938   0.595  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.442  -1.132   1.499  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.422  -2.150   2.627  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.389   2.453   1.286  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.762   3.588   0.631  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.951   3.687  -0.051  1.00  0.00           C  
HETATM   25  O5  UNL     1       2.323   4.860  -0.721  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.636   1.805  -1.576  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.395   0.633  -1.085  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.415   1.514   0.176  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.123   0.625   0.545  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.940   0.260   3.077  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.148   0.403  -0.131  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.456  -2.099   1.550  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.618  -2.657   0.463  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.168  -2.507  -1.344  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.496   1.447  -3.378  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.087   0.090  -4.448  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.568   1.110  -4.751  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.555   0.245  -1.939  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.022  -1.519  -0.602  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.884  -3.623   0.400  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.305  -3.160   1.630  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.750  -3.212  -0.151  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.439  -1.089   1.100  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.218  -1.804   3.348  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.734  -3.153   2.306  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.481  -2.121   3.198  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.565   2.402   1.822  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.130   4.486   0.614  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.209   4.876  -1.207  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   29
CONECT    5    6   22   22
CONECT    6    7   20   30
CONECT    7    8
CONECT    8    9   18   31
CONECT    9   10   10   17
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   14
CONECT   13   34
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   35   36   37
CONECT   17   38
CONECT   18   19   20   39
CONECT   19   40   41   42
CONECT   20   21   43
CONECT   21   44   45   46
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   25
CONECT   25   49
END

HMDB0034179
     RDKit          3D
Malabaricano
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.8903    1.5825   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    2.6398   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    2.5870   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.4175    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    1.3198    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    0.1088    1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -0.1154    1.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -0.4922    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -0.8784   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -1.6992    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -2.0132   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -1.5506   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354   -1.9076   -1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -0.7279   -1.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -0.2345   -3.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    0.6033   -3.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -0.4147   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -1.5443    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -2.9380    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -1.1325    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -2.1501    2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    2.4533    1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    3.5882    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    3.6871   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    4.8604   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    1.8046   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    0.6332   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    1.5140    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    0.6246    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    0.2600    3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    0.4027   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -2.0992    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -2.6574    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1678   -2.5067   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    1.4470   -3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    0.0900   -4.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    1.1096   -4.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    0.2446   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -1.5187   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.6228    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -3.1603    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.2117   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.0890    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -1.8037    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -3.1529    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -2.1207    3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    2.4015    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    4.4857    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    4.8764   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
  8 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 20  6  1  0
 17  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2a,3b,4b,5a)-Form	HMDB
4,4'-Dihydroxy-3,3'-dimethoxy-7,7'-epoxylignan	HMDB
Calophyllin	HMDB
Homocysteine sulfonamide	HMDB
Malabaricanol	HMDB
Nectandrin b	HMDB
Tetrahydrofuroguaiacin a	HMDB

Chemical Formula

C₂₀H₂₄O₅

Average Molecular Weight

344.4016

Monoisotopic Molecular Weight

344.162373878

IUPAC Name

4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

Traditional Name

4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

CAS Registry Number

74683-16-2

SMILES

COC1=C(O)C=CC(=C1)C1OC(C(C)C1C)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3

InChI Key

GMXMKSFJQLFOSO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB34179)

Food

Herb and spice

Spice

Nutmeg (FooDB: FOOD00118)

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.37 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	0.018 g/L	ALOGPS
logP	3.54	ALOGPS
logP	3.91	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.95 m³·mol⁻¹	ChemAxon
Polarizability	37.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.713	31661259
DarkChem	[M-H]-	184.634	31661259
DeepCCS	[M+H]+	189.69	30932474
DeepCCS	[M-H]-	187.332	30932474
DeepCCS	[M-2H]-	221.579	30932474
DeepCCS	[M+Na]+	196.806	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	187.8	32859911
AllCCS	[M+Na]+	188.7	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	189.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Malabaricano	COC1=C(O)C=CC(=C1)C1OC(C(C)C1C)C1=CC(OC)=C(O)C=C1	4268.5	Standard polar	33892256
Malabaricano	COC1=C(O)C=CC(=C1)C1OC(C(C)C1C)C1=CC(OC)=C(O)C=C1	2817.8	Standard non polar	33892256
Malabaricano	COC1=C(O)C=CC(=C1)C1OC(C(C)C1C)C1=CC(OC)=C(O)C=C1	2841.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Malabaricano,1TMS,isomer #1	COC1=CC(C2OC(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)C(C)C2C)=CC=C1O	2869.4	Semi standard non polar	33892256
Malabaricano,2TMS,isomer #1	COC1=CC(C2OC(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)C(C)C2C)=CC=C1O[Si](C)(C)C	2848.2	Semi standard non polar	33892256
Malabaricano,1TBDMS,isomer #1	COC1=CC(C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C(C)C2C)=CC=C1O	3139.9	Semi standard non polar	33892256
Malabaricano,2TBDMS,isomer #1	COC1=CC(C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)C(C)C2C)=CC=C1O[Si](C)(C)C(C)(C)C	3325.9	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 - Malabaricano GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p6-0901000000-a274db07a6d0aa7ffd24	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malabaricano GC-MS (2 TMS) - 70eV, Positive	splash10-00dj-1090300000-fc1866c485fdc2a2575b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malabaricano GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malabaricano 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 - Malabaricano , positive-QTOF	splash10-0f79-1910000000-82decb489ad343a94c2b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Malabaricano , positive-QTOF	splash10-0k9i-1920000000-1436e7c1629df66a4e75	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 10V, Positive-QTOF	splash10-0002-4209000000-84f8e5aae0ae2bf6c8bb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 20V, Positive-QTOF	splash10-0k92-5869000000-7e11cd9000334a45942a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 40V, Positive-QTOF	splash10-0zfr-9500000000-57c7c46045a8ade6f45c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 10V, Positive-QTOF	splash10-0002-4209000000-84f8e5aae0ae2bf6c8bb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 20V, Positive-QTOF	splash10-0k92-5869000000-7e11cd9000334a45942a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 40V, Positive-QTOF	splash10-0zfr-9500000000-57c7c46045a8ade6f45c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 10V, Negative-QTOF	splash10-0006-0009000000-3b278d012d09079ad49e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 20V, Negative-QTOF	splash10-0006-0129000000-636394c00370d800b676	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 40V, Negative-QTOF	splash10-0adj-1964000000-f8ca40d58c7734fbce32	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 10V, Negative-QTOF	splash10-0006-0009000000-3b278d012d09079ad49e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 20V, Negative-QTOF	splash10-0006-0129000000-636394c00370d800b676	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 40V, Negative-QTOF	splash10-0adj-1964000000-f8ca40d58c7734fbce32	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 10V, Positive-QTOF	splash10-0002-0009000000-5e26fee679ec68003df1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 20V, Positive-QTOF	splash10-0072-1934000000-14274dc48ff722644284	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 40V, Positive-QTOF	splash10-000i-1910000000-af089c0441d9e43b2a3d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 10V, Negative-QTOF	splash10-0006-0009000000-4fdd89030f0f4a9209ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 20V, Negative-QTOF	splash10-052f-0269000000-3407241c796443c38fc6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malabaricano 40V, Negative-QTOF	splash10-0006-0095000000-7e072d6abe75444368bb	2021-09-24	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

FDB012471

KNApSAcK ID

C00024162

Chemspider ID

22369992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13870570

PDB ID

Not Available

ChEBI ID

174641

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1840971

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 Malabaricano (HMDB0034179)

MOL for HMDB0034179 (Malabaricano)

3D MOL for HMDB0034179 (Malabaricano)

3D SDF for HMDB0034179 (Malabaricano)

3D-SDF for HMDB0034179 (Malabaricano)

PDB for HMDB0034179 (Malabaricano)

3D PDB for HMDB0034179 (Malabaricano)

SMILES for HMDB0034179 (Malabaricano)

INCHI for HMDB0034179 (Malabaricano)

Structure for HMDB0034179 (Malabaricano)

3D Structure for HMDB0034179 (Malabaricano)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra