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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:22 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030843

Secondary Accession Numbers

HMDB30843

Metabolite Identification

Common Name

Apiin

Description

Apiin belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. Apiin is found, on average, in the highest concentration within a few different foods, such as wild celeries (Apium graveolens), celery leaves (Apium graveolens var. secalinum), and lentils (Lens culinaris). Apiin has also been detected, but not quantified in, several different foods, such as peppers (Capsicum annuum), yellow bell peppers (Capsicum annuum), green bell peppers (Capsicum annuum), pepper (c. frutescens), and orange bell peppers (Capsicum annuum). This could make apiin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Apiin.

Structure

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


  Mrv0541 05061305322D          

 40 44  0  0  0  0            999 V2000
    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
    6.4302   -0.4125    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
    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    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
    6.4302   -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
    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
   -0.7145    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
   -1.4289    0.8250    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602   -3.5982    0.0000 O   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
    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -2.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
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 16  7  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
 18  8  1  0  0  0  0
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 31 15  2  0  0  0  0
 32 20  1  0  0  0  0
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 37 13  1  0  0  0  0
 37 24  1  0  0  0  0
 38 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 39 24  1  0  0  0  0
 40 22  1  0  0  0  0
 40 25  1  0  0  0  0
M  END

HMDB0030843
     RDKit          3D
Apiin
 68 72  0  0  0  0  0  0  0  0999 V2000
    5.2237   -0.9717   -3.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -0.3950   -2.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263    0.6704   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.2790   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    2.3890   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583    2.9735    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    4.0428    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    4.5285    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    5.6049    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    3.9754    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061    2.9074   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    0.8269   -0.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -0.1706   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -0.6189   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -1.6613   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -2.1019   -0.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -1.6241    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -2.6034    1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -3.5916    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -4.9294    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -5.0731    2.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -3.5993   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1091    2.0035    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    2.0942    2.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6160   -2.2939   -2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -1.8651   -2.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -2.4998   -3.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -0.8212   -2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    0.9673   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8106    4.4976    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2800    2.7792   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 68  1  0
M  END


  Mrv0541 05061305322D          

 40 44  0  0  0  0            999 V2000
    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
    6.4302   -0.4125    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
    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7346   -1.9275    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 11  1  2  0  0  0  0
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 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  7  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
 18  8  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  9  1  0  0  0  0
 26 10  1  0  0  0  0
 26 23  1  0  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 29 12  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  2  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 23  1  0  0  0  0
 35 26  1  0  0  0  0
 36 10  1  0  0  0  0
 36 25  1  0  0  0  0
 37 13  1  0  0  0  0
 37 24  1  0  0  0  0
 38 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 39 24  1  0  0  0  0
 40 22  1  0  0  0  0
 40 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030843

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2

> <INCHI_KEY>
NTDLXWMIWOECHG-UHFFFAOYSA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.4921

> <EXACT_MASS>
564.147905604

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
55.39808729669213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.8378780196666665

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.933105489186676

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305429962804757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569339453

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
131.72849999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030843
     RDKit          3D
Apiin
 68 72  0  0  0  0  0  0  0  0999 V2000
    5.2237   -0.9717   -3.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -0.3950   -2.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263    0.6704   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.2790   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    2.3890   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583    2.9735    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    4.0428    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    4.5285    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    5.6049    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    3.9754    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061    2.9074   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    0.8269   -0.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -0.1706   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -0.6189   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -1.6613   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -2.1019   -0.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -1.6241    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -2.6034    1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -3.5916    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -4.9294    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -5.0731    2.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -3.5993   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -4.2813   -1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -2.2731   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -2.1822   -2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099   -1.1411   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -0.7558    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    0.5579    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349    1.1593    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    2.2598    2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    2.0035    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    2.0942    2.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    2.9322    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3180    4.2636    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936    0.5993    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227   -0.3631    1.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -2.2939   -2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -1.8651   -2.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -2.4998   -3.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -0.8212   -2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    0.9673   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    2.5798    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    4.4976    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    5.3929    2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410    4.3534   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426    2.4895   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -0.0886    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -0.7664    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   -3.5883    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -5.7861    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -4.9972    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -5.8860    2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -4.2442   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -4.0437   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831   -2.1702   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -1.2649   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268   -0.2912   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.1942    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077    2.4893    3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    3.1626    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860    2.9083    2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800    2.7792   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0531    2.6891   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063    4.3501    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    0.4480    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652   -0.0442    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -3.1101   -2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -3.2705   -4.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 15 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 11  5  1  0
 40 13  1  0
 26 17  1  0
 35 28  1  0
  3 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 14 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 28 58  1  0
 30 59  1  0
 30 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 39 68  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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.859  -6.396   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.105  -3.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.828  -4.612   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.335  -4.932   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.352  -6.717   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.684  -5.642   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.741  -5.558   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.074  -2.454   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3   11                                                       
CONECT    2    4   11                                                       
CONECT    3    1   12                                                       
CONECT    4    2   12                                                       
CONECT    5   13   14                                                       
CONECT    6   13   17                                                       
CONECT    7   15   16                                                       
CONECT    8   18   27                                                       
CONECT    9   26   28                                                       
CONECT   10   26   36                                                       
CONECT   11    1    2   16                                                  
CONECT   12    3    4   29                                                  
CONECT   13    5    6   37                                                  
CONECT   14    5   19   30                                                  
CONECT   15    7   19   31                                                  
CONECT   16    7   11   38                                                  
CONECT   17    6   19   38                                                  
CONECT   18    8   20   39                                                  
CONECT   19   14   15   17                                                  
CONECT   20   18   21   32                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   24   40                                                  
CONECT   23   25   26   34                                                  
CONECT   24   22   37   39                                                  
CONECT   25   23   36   40                                                  
CONECT   26    9   10   23   35                                             
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   12                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   23                                                            
CONECT   35   26                                                            
CONECT   36   10   25                                                       
CONECT   37   13   24                                                       
CONECT   38   16   17                                                       
CONECT   39   18   24                                                       
CONECT   40   22   25                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0030843
HETATM    1  O1  UNL     1       5.224  -0.972  -3.687  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.705  -0.395  -2.696  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.326   0.670  -2.048  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.736   1.279  -0.970  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.393   2.389  -0.303  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.758   2.974   0.781  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.312   4.043   1.483  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.529   4.528   1.080  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.066   5.605   1.801  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.181   3.975   0.016  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.606   2.907  -0.668  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.563   0.827  -0.562  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.951  -0.171  -1.145  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.708  -0.619  -0.680  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.036  -1.661  -1.265  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.177  -2.102  -0.814  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.925  -1.624   0.244  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.068  -2.603   1.227  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.957  -3.592   0.920  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.235  -4.929   1.135  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.814  -5.073   2.436  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.499  -3.599  -0.460  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.578  -4.281  -1.290  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.887  -2.273  -1.017  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.313  -2.182  -2.303  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.310  -1.141  -0.218  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.011  -0.756   0.864  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.379   0.558   0.951  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.035   1.159   2.157  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.852   2.260   2.305  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.109   2.004   1.531  1.00  0.00           C  
HETATM   32  O11 UNL     1      -6.252   2.094   2.319  1.00  0.00           O  
HETATM   33  C22 UNL     1      -5.186   2.932   0.332  1.00  0.00           C  
HETATM   34  O12 UNL     1      -5.318   4.264   0.730  1.00  0.00           O  
HETATM   35  C23 UNL     1      -4.894   0.599   1.012  1.00  0.00           C  
HETATM   36  O13 UNL     1      -5.323  -0.363   1.923  1.00  0.00           O  
HETATM   37  C24 UNL     1       1.616  -2.294  -2.361  1.00  0.00           C  
HETATM   38  C25 UNL     1       2.829  -1.865  -2.824  1.00  0.00           C  
HETATM   39  O14 UNL     1       3.399  -2.500  -3.915  1.00  0.00           O  
HETATM   40  C26 UNL     1       3.492  -0.821  -2.230  1.00  0.00           C  
HETATM   41  H1  UNL     1       6.270   0.967  -2.446  1.00  0.00           H  
HETATM   42  H2  UNL     1       3.799   2.580   1.087  1.00  0.00           H  
HETATM   43  H3  UNL     1       4.811   4.498   2.332  1.00  0.00           H  
HETATM   44  H4  UNL     1       7.651   5.393   2.585  1.00  0.00           H  
HETATM   45  H5  UNL     1       8.141   4.353  -0.307  1.00  0.00           H  
HETATM   46  H6  UNL     1       7.143   2.489  -1.505  1.00  0.00           H  
HETATM   47  H7  UNL     1       1.324  -0.089   0.163  1.00  0.00           H  
HETATM   48  H8  UNL     1      -0.449  -0.766   0.709  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.772  -3.588   1.702  1.00  0.00           H  
HETATM   50  H10 UNL     1      -1.926  -5.786   0.921  1.00  0.00           H  
HETATM   51  H11 UNL     1      -0.363  -4.997   0.457  1.00  0.00           H  
HETATM   52  H12 UNL     1      -1.096  -5.886   2.887  1.00  0.00           H  
HETATM   53  H13 UNL     1      -3.410  -4.244  -0.469  1.00  0.00           H  
HETATM   54  H14 UNL     1      -1.682  -4.044  -2.227  1.00  0.00           H  
HETATM   55  H15 UNL     1      -3.983  -2.170  -1.196  1.00  0.00           H  
HETATM   56  H16 UNL     1      -2.001  -1.265  -2.477  1.00  0.00           H  
HETATM   57  H17 UNL     1      -2.127  -0.291  -0.901  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.072   1.194   0.127  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.108   2.489   3.361  1.00  0.00           H  
HETATM   60  H20 UNL     1      -3.335   3.163   1.913  1.00  0.00           H  
HETATM   61  H21 UNL     1      -6.186   2.908   2.852  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.280   2.779  -0.285  1.00  0.00           H  
HETATM   63  H23 UNL     1      -6.053   2.689  -0.315  1.00  0.00           H  
HETATM   64  H24 UNL     1      -6.206   4.350   1.147  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.349   0.448   0.011  1.00  0.00           H  
HETATM   66  H26 UNL     1      -5.065  -0.044   2.825  1.00  0.00           H  
HETATM   67  H27 UNL     1       1.080  -3.110  -2.811  1.00  0.00           H  
HETATM   68  H28 UNL     1       2.933  -3.270  -4.370  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   40
CONECT    3    4    4   41
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   42
CONECT    7    8    8   43
CONECT    8    9   10
CONECT    9   44
CONECT   10   11   11   45
CONECT   11   46
CONECT   12   13
CONECT   13   14   14   40
CONECT   14   15   47
CONECT   15   16   37   37
CONECT   16   17
CONECT   17   18   26   48
CONECT   18   19
CONECT   19   20   22   49
CONECT   20   21   50   51
CONECT   21   52
CONECT   22   23   24   53
CONECT   23   54
CONECT   24   25   26   55
CONECT   25   56
CONECT   26   27   57
CONECT   27   28
CONECT   28   29   35   58
CONECT   29   30
CONECT   30   31   59   60
CONECT   31   32   33   35
CONECT   32   61
CONECT   33   34   62   63
CONECT   34   64
CONECT   35   36   65
CONECT   36   66
CONECT   37   38   67
CONECT   38   39   40   40
CONECT   39   68
END

HMDB0030843
     RDKit          3D
Apiin
 68 72  0  0  0  0  0  0  0  0999 V2000
    5.2237   -0.9717   -3.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -0.3950   -2.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263    0.6704   -2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.2790   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    2.3890   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583    2.9735    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    4.0428    1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    4.5285    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    5.6049    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    3.9754    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061    2.9074   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    0.8269   -0.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -0.1706   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -0.6189   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -1.6613   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -2.1019   -0.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -1.6241    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -2.6034    1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -3.5916    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -4.9294    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -5.0731    2.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -3.5993   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -4.2813   -1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -2.2731   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -2.1822   -2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099   -1.1411   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -0.7558    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    0.5579    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349    1.1593    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    2.2598    2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1091    2.0035    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    2.0942    2.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    2.9322    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3180    4.2636    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936    0.5993    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227   -0.3631    1.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -2.2939   -2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -1.8651   -2.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -2.4998   -3.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -0.8212   -2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    0.9673   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    2.5798    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    4.4976    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    5.3929    2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410    4.3534   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426    2.4895   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -0.0886    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -0.7664    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   -3.5883    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -5.7861    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -4.9972    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -5.8860    2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -4.2442   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -4.0437   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831   -2.1702   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -1.2649   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268   -0.2912   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.1942    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077    2.4893    3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    3.1626    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860    2.9083    2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800    2.7792   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0531    2.6891   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063    4.3501    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    0.4480    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652   -0.0442    2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -3.1101   -2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -3.2705   -4.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 15 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 11  5  1  0
 40 13  1  0
 26 17  1  0
 35 28  1  0
  3 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 14 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 28 58  1  0
 30 59  1  0
 30 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 39 68  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-(2-Apiosylglucosyl)apigenin	HMDB
Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]	HMDB
Apigenin-7-apioglucoside	HMDB
Apioside	HMDB
Apiin	MeSH
6''-Acetylapiin	MeSH

Chemical Formula

C₂₆H₂₈O₁₄

Average Molecular Weight

564.4921

Monoisotopic Molecular Weight

564.147905604

IUPAC Name

7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

26544-34-3

SMILES

OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O

InChI Identifier

InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2

InChI Key

NTDLXWMIWOECHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
Phenalen-1-one
Phenalen
Aryl ketone
Monocyclic benzene moiety
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

a secondary metabolite (CPD-12209 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030843)
Cytoplasm (HMDB: HMDB0030843)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030843)

Source

Endogenous

Endogenous (HMDB: HMDB0030843)

Plant

Plant (HMDB: HMDB0030843)
Fabaceae (HMDB: HMDB0030843)

Exogenous

Food

Food (HMDB: HMDB0030843)

Herb and spice

Herb

Spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Lentil

Lentils (FooDB: FOOD00098)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Not Available

EC 1.1.1.21 (aldehyde reductase) inhibitor (HMDB: HMDB0030843)
EC 3.2.1.18 (exo-alpha-sialidase) inhibitor (HMDB: HMDB0030843)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	236 - 237 °C	Not Available
Boiling Point	942.20 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3889 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.720 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.53 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	-0.84	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.73 m³·mol⁻¹	ChemAxon
Polarizability	55.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	217.823	30932474
DeepCCS	[M-H]-	215.428	30932474
DeepCCS	[M-2H]-	248.361	30932474
DeepCCS	[M+Na]+	223.736	30932474
AllCCS	[M+H]+	224.2	32859911
AllCCS	[M+H-H2O]+	222.7	32859911
AllCCS	[M+NH4]+	225.5	32859911
AllCCS	[M+Na]+	225.9	32859911
AllCCS	[M-H]-	219.4	32859911
AllCCS	[M+Na-2H]-	221.2	32859911
AllCCS	[M+HCOO]-	223.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apiin	OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5222.7	Standard polar	33892256
Apiin	OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	4883.3	Standard non polar	33892256
Apiin	OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5448.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apiin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5193.7	Semi standard non polar	33892256
Apiin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5166.6	Semi standard non polar	33892256
Apiin,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	5202.2	Semi standard non polar	33892256
Apiin,1TMS,isomer #4	C[Si](C)(C)OC1(CO)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5247.7	Semi standard non polar	33892256
Apiin,1TMS,isomer #5	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5187.4	Semi standard non polar	33892256
Apiin,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(O)CO	5226.5	Semi standard non polar	33892256
Apiin,1TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(O)(CO)C1O	5201.0	Semi standard non polar	33892256
Apiin,1TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O	5190.0	Semi standard non polar	33892256
Apiin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5081.5	Semi standard non polar	33892256
Apiin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5081.4	Semi standard non polar	33892256
Apiin,2TMS,isomer #11	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5033.9	Semi standard non polar	33892256
Apiin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5091.2	Semi standard non polar	33892256
Apiin,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	5066.4	Semi standard non polar	33892256
Apiin,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	5087.5	Semi standard non polar	33892256
Apiin,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	5109.6	Semi standard non polar	33892256
Apiin,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5115.8	Semi standard non polar	33892256
Apiin,2TMS,isomer #17	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5063.8	Semi standard non polar	33892256
Apiin,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1	5114.2	Semi standard non polar	33892256
Apiin,2TMS,isomer #19	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5151.5	Semi standard non polar	33892256
Apiin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5105.2	Semi standard non polar	33892256
Apiin,2TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C1O	5120.7	Semi standard non polar	33892256
Apiin,2TMS,isomer #21	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C)C1O	5135.5	Semi standard non polar	33892256
Apiin,2TMS,isomer #22	C[Si](C)(C)OC1C(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(CO)O[Si](C)(C)C	5153.9	Semi standard non polar	33892256
Apiin,2TMS,isomer #23	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	5070.5	Semi standard non polar	33892256
Apiin,2TMS,isomer #24	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	5088.9	Semi standard non polar	33892256
Apiin,2TMS,isomer #25	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	5118.4	Semi standard non polar	33892256
Apiin,2TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C1O	5121.0	Semi standard non polar	33892256
Apiin,2TMS,isomer #27	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(O)(CO)C1O[Si](C)(C)C	5135.8	Semi standard non polar	33892256
Apiin,2TMS,isomer #28	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O[Si](C)(C)C	5113.6	Semi standard non polar	33892256
Apiin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	5128.7	Semi standard non polar	33892256
Apiin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	5088.8	Semi standard non polar	33892256
Apiin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	5127.3	Semi standard non polar	33892256
Apiin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	5116.6	Semi standard non polar	33892256
Apiin,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	5115.4	Semi standard non polar	33892256
Apiin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5062.2	Semi standard non polar	33892256
Apiin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5077.4	Semi standard non polar	33892256
Apiin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	4956.2	Semi standard non polar	33892256
Apiin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	4984.9	Semi standard non polar	33892256
Apiin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	4989.7	Semi standard non polar	33892256
Apiin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	5008.8	Semi standard non polar	33892256
Apiin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5006.3	Semi standard non polar	33892256
Apiin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4994.7	Semi standard non polar	33892256
Apiin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	5015.9	Semi standard non polar	33892256
Apiin,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4974.9	Semi standard non polar	33892256
Apiin,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4946.7	Semi standard non polar	33892256
Apiin,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4962.7	Semi standard non polar	33892256
Apiin,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4989.7	Semi standard non polar	33892256
Apiin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	4958.9	Semi standard non polar	33892256
Apiin,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5010.3	Semi standard non polar	33892256
Apiin,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4998.8	Semi standard non polar	33892256
Apiin,3TMS,isomer #22	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4928.0	Semi standard non polar	33892256
Apiin,3TMS,isomer #23	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4942.0	Semi standard non polar	33892256
Apiin,3TMS,isomer #24	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4891.0	Semi standard non polar	33892256
Apiin,3TMS,isomer #25	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4941.5	Semi standard non polar	33892256
Apiin,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	4935.9	Semi standard non polar	33892256
Apiin,3TMS,isomer #27	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4952.2	Semi standard non polar	33892256
Apiin,3TMS,isomer #28	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4893.8	Semi standard non polar	33892256
Apiin,3TMS,isomer #29	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4940.5	Semi standard non polar	33892256
Apiin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	4910.3	Semi standard non polar	33892256
Apiin,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	4945.1	Semi standard non polar	33892256
Apiin,3TMS,isomer #31	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4950.9	Semi standard non polar	33892256
Apiin,3TMS,isomer #32	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4963.0	Semi standard non polar	33892256
Apiin,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4948.0	Semi standard non polar	33892256
Apiin,3TMS,isomer #34	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4896.1	Semi standard non polar	33892256
Apiin,3TMS,isomer #35	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4912.2	Semi standard non polar	33892256
Apiin,3TMS,isomer #36	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1	4953.9	Semi standard non polar	33892256
Apiin,3TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	4967.5	Semi standard non polar	33892256
Apiin,3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4976.9	Semi standard non polar	33892256
Apiin,3TMS,isomer #39	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4925.3	Semi standard non polar	33892256
Apiin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	4958.8	Semi standard non polar	33892256
Apiin,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1	4981.8	Semi standard non polar	33892256
Apiin,3TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4987.4	Semi standard non polar	33892256
Apiin,3TMS,isomer #42	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4929.2	Semi standard non polar	33892256
Apiin,3TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1	4987.2	Semi standard non polar	33892256
Apiin,3TMS,isomer #44	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4975.8	Semi standard non polar	33892256
Apiin,3TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4999.7	Semi standard non polar	33892256
Apiin,3TMS,isomer #46	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4948.9	Semi standard non polar	33892256
Apiin,3TMS,isomer #47	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4992.5	Semi standard non polar	33892256
Apiin,3TMS,isomer #48	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4996.4	Semi standard non polar	33892256
Apiin,3TMS,isomer #49	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4996.6	Semi standard non polar	33892256
Apiin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	4952.0	Semi standard non polar	33892256
Apiin,3TMS,isomer #50	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4991.0	Semi standard non polar	33892256
Apiin,3TMS,isomer #51	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4981.5	Semi standard non polar	33892256
Apiin,3TMS,isomer #52	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C)C1O[Si](C)(C)C	4993.3	Semi standard non polar	33892256
Apiin,3TMS,isomer #53	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4917.3	Semi standard non polar	33892256
Apiin,3TMS,isomer #54	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4960.4	Semi standard non polar	33892256
Apiin,3TMS,isomer #55	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4959.1	Semi standard non polar	33892256
Apiin,3TMS,isomer #56	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4967.1	Semi standard non polar	33892256
Apiin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	4964.4	Semi standard non polar	33892256
Apiin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	4987.7	Semi standard non polar	33892256
Apiin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	4940.2	Semi standard non polar	33892256
Apiin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	4996.0	Semi standard non polar	33892256
Apiin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O	4844.6	Semi standard non polar	33892256
Apiin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4797.7	Semi standard non polar	33892256
Apiin,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4781.4	Semi standard non polar	33892256
Apiin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4797.0	Semi standard non polar	33892256
Apiin,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4823.6	Semi standard non polar	33892256
Apiin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4840.6	Semi standard non polar	33892256
Apiin,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4844.3	Semi standard non polar	33892256
Apiin,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	4872.1	Semi standard non polar	33892256
Apiin,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4896.7	Semi standard non polar	33892256
Apiin,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4874.1	Semi standard non polar	33892256
Apiin,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4889.8	Semi standard non polar	33892256
Apiin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O	4794.0	Semi standard non polar	33892256
Apiin,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4845.8	Semi standard non polar	33892256
Apiin,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4820.8	Semi standard non polar	33892256
Apiin,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4835.6	Semi standard non polar	33892256
Apiin,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4871.4	Semi standard non polar	33892256
Apiin,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4889.5	Semi standard non polar	33892256
Apiin,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4884.7	Semi standard non polar	33892256
Apiin,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4905.6	Semi standard non polar	33892256
Apiin,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4884.9	Semi standard non polar	33892256
Apiin,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4910.0	Semi standard non polar	33892256
Apiin,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4894.8	Semi standard non polar	33892256
Apiin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C1O	4846.0	Semi standard non polar	33892256
Apiin,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4917.9	Semi standard non polar	33892256
Apiin,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4913.8	Semi standard non polar	33892256
Apiin,4TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4838.8	Semi standard non polar	33892256
Apiin,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4868.4	Semi standard non polar	33892256
Apiin,4TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4844.6	Semi standard non polar	33892256
Apiin,4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4893.7	Semi standard non polar	33892256
Apiin,4TMS,isomer #36	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4809.7	Semi standard non polar	33892256
Apiin,4TMS,isomer #37	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4747.8	Semi standard non polar	33892256
Apiin,4TMS,isomer #38	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4789.0	Semi standard non polar	33892256
Apiin,4TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	4808.9	Semi standard non polar	33892256
Apiin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C1O	4840.6	Semi standard non polar	33892256
Apiin,4TMS,isomer #40	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4798.9	Semi standard non polar	33892256
Apiin,4TMS,isomer #41	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4820.3	Semi standard non polar	33892256
Apiin,4TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4830.7	Semi standard non polar	33892256
Apiin,4TMS,isomer #43	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4772.5	Semi standard non polar	33892256
Apiin,4TMS,isomer #44	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4754.5	Semi standard non polar	33892256
Apiin,4TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1	4814.1	Semi standard non polar	33892256
Apiin,4TMS,isomer #46	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4800.3	Semi standard non polar	33892256
Apiin,4TMS,isomer #47	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4820.6	Semi standard non polar	33892256
Apiin,4TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4827.3	Semi standard non polar	33892256
Apiin,4TMS,isomer #49	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4775.5	Semi standard non polar	33892256
Apiin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C	4844.8	Semi standard non polar	33892256
Apiin,4TMS,isomer #50	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4753.5	Semi standard non polar	33892256
Apiin,4TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1	4817.0	Semi standard non polar	33892256
Apiin,4TMS,isomer #52	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	4808.4	Semi standard non polar	33892256
Apiin,4TMS,isomer #53	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4827.9	Semi standard non polar	33892256
Apiin,4TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4847.4	Semi standard non polar	33892256
Apiin,4TMS,isomer #55	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4780.1	Semi standard non polar	33892256
Apiin,4TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4854.7	Semi standard non polar	33892256
Apiin,4TMS,isomer #57	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4788.5	Semi standard non polar	33892256
Apiin,4TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OCC(O)(CO)C4O[Si](C)(C)C)C=C3O2)C=C1	4841.5	Semi standard non polar	33892256
Apiin,4TMS,isomer #59	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4840.3	Semi standard non polar	33892256
Apiin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C1O	4838.9	Semi standard non polar	33892256
Apiin,4TMS,isomer #60	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4872.4	Semi standard non polar	33892256
Apiin,4TMS,isomer #61	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4810.9	Semi standard non polar	33892256
Apiin,4TMS,isomer #62	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4838.1	Semi standard non polar	33892256
Apiin,4TMS,isomer #63	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(CO)(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4869.4	Semi standard non polar	33892256
Apiin,4TMS,isomer #64	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4809.0	Semi standard non polar	33892256
Apiin,4TMS,isomer #65	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4867.3	Semi standard non polar	33892256
Apiin,4TMS,isomer #66	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4849.2	Semi standard non polar	33892256
Apiin,4TMS,isomer #67	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4864.4	Semi standard non polar	33892256
Apiin,4TMS,isomer #68	C[Si](C)(C)OCC1(O[Si](C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4865.6	Semi standard non polar	33892256
Apiin,4TMS,isomer #69	C[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4860.7	Semi standard non polar	33892256
Apiin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4855.2	Semi standard non polar	33892256
Apiin,4TMS,isomer #70	C[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4800.3	Semi standard non polar	33892256
Apiin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	4840.4	Semi standard non polar	33892256
Apiin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	4852.6	Semi standard non polar	33892256
Apiin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5425.7	Semi standard non polar	33892256
Apiin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5387.7	Semi standard non polar	33892256
Apiin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	5413.5	Semi standard non polar	33892256
Apiin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1(CO)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5476.2	Semi standard non polar	33892256
Apiin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5418.0	Semi standard non polar	33892256
Apiin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(O)CO	5466.3	Semi standard non polar	33892256
Apiin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(O)(CO)C1O	5456.4	Semi standard non polar	33892256
Apiin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O	5444.7	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5479.2	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5492.7	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5451.3	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5483.1	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	5487.4	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	5504.8	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OCC(O)(CO)C4O)C=C3O2)C=C1	5519.0	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(CO)(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5525.4	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5484.0	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5514.7	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O	5519.4	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O	5508.5	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C1O	5528.6	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(CO)(O[Si](C)(C)C(C)(C)C)C1O	5539.5	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)OCC1(CO)O[Si](C)(C)C(C)(C)C	5539.8	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5476.0	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5486.1	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC1(O)COC(OC2C(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5501.1	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C1O	5515.0	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C1OC1OCC(O)(CO)C1O[Si](C)(C)C(C)(C)C	5524.5	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C1O[Si](C)(C)C(C)(C)C	5509.9	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5516.8	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	5480.4	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	5517.3	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5516.4	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	5516.2	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5475.4	Semi standard non polar	33892256
Apiin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5487.4	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 - Apiin GC-MS (Non-derivatized) - 70eV, Positive	splash10-007k-7230390000-be49fba592c5fd103da4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9201006000-59afb33788ee043a12c6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS ("Apiin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apiin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apiin LC-ESI-TOF , negative-QTOF	splash10-03di-0000090000-a04baa45f6225c583e5a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apiin LC-ESI-TOF , negative-QTOF	splash10-03xr-0070090000-8047ba073b20f04775e5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apiin LC-ESI-TOF , negative-QTOF	splash10-03di-0010090000-3283a550fcfc4f7b1877	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apiin LC-ESI-TOF , negative-QTOF	splash10-014i-0090000000-32a8d5bcc2b85a74a155	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apiin LC-ESI-TOF , negative-QTOF	splash10-014i-0090000000-452bbd1db4fb12108bd7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apiin , negative-QTOF	splash10-03xr-0060090000-c0b0d4fb68cc8ede7652	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apiin , negative-QTOF	splash10-03xr-0060090000-44d379b45665fc246c51	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apiin , positive-QTOF	splash10-00di-0090000000-0c52a790f84a5eb190a6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Apiin 6V, Negative-QTOF	splash10-014i-0090000000-fabbf06e73fd06941e68	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiin 10V, Positive-QTOF	splash10-00yi-0290850000-b9c4cdaeda23f6195e6f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiin 20V, Positive-QTOF	splash10-00di-0190300000-1dc666cd96fc2b760a46	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiin 40V, Positive-QTOF	splash10-00di-1290100000-84adfe1b3fe469a1cd73	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiin 10V, Negative-QTOF	splash10-02u0-0451690000-6d33673ba45c4b2dd891	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiin 20V, Negative-QTOF	splash10-014i-1791420000-f60f5bcddb17587b8e43	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiin 40V, Negative-QTOF	splash10-014i-3980000000-e9e35d8b0c0fef1b4310	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiin 10V, Positive-QTOF	splash10-00xr-0090040000-faef2699c3f8cb00e923	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiin 20V, Positive-QTOF	splash10-00f0-0090910000-5126907d8e8ecaed99be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiin 40V, Positive-QTOF	splash10-00di-0090000000-60b322ff74af8a765580	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiin 10V, Negative-QTOF	splash10-03di-0000190000-5b9a8f7267b5cf79ab43	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiin 20V, Negative-QTOF	splash10-03yi-0050790000-47c087ab880d27579898	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apiin 40V, Negative-QTOF	splash10-014i-0090010000-4e7c2ee3f7906a80ca74	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Apiin

METLIN ID

Not Available

PubChem Compound

5840046

PDB ID

Not Available

ChEBI ID

15932

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1588401

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.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Apiin → ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid	details
Apiin → {2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4-hydroxy-4-(hydroxymethyl)oxolan-3-yl}oxidanesulfonic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Apiin → 6-(4-{7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-4-oxo-4H-chromen-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Apiin → 6-({7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Apiin (HMDB0030843)

MOL for HMDB0030843 (Apiin)

3D MOL for HMDB0030843 (Apiin)

3D SDF for HMDB0030843 (Apiin)

3D-SDF for HMDB0030843 (Apiin)

PDB for HMDB0030843 (Apiin)

3D PDB for HMDB0030843 (Apiin)

SMILES for HMDB0030843 (Apiin)

INCHI for HMDB0030843 (Apiin)

Structure for HMDB0030843 (Apiin)

3D Structure for HMDB0030843 (Apiin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions