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Showing metabocard for Nepitrin (HMDB0030548)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:33 UTC
Update Date2022-03-07 02:52:35 UTC
HMDB IDHMDB0030548
Secondary Accession Numbers
  • HMDB30548
Metabolite Identification
Common NameNepitrin
DescriptionNepitrin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Nepitrin has been detected, but not quantified in, herbs and spices and rosemaries (Rosmarinus officinalis). This could make nepitrin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Nepitrin.
Structure
Data?1563862002
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030548 (Nepitrin)


  Mrv0541 02241214402D          

 34 37  0  0  0  0            999 V2000
   -2.9464    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    1.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    2.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7844    2.5651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1370    1.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6673    1.1410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8450    1.2086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3754    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198    0.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592    1.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    3.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    4.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 11  2  0  0  0  0
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 12 13  1  0  0  0  0
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  8 17  2  0  0  0  0
  2 28  1  0  0  0  0
  4 18  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  3 21  1  0  0  0  0
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 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030548 (Nepitrin)

HMDB0030548
     RDKit          3D
Nepitrin
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.3878   -3.5529   -1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815   -2.4253   -2.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   -1.7668   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -0.7382   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.3600   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    0.6478    0.4779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2030    0.0377    1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313    0.5778    1.7911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0778   -0.0958    2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3115    0.5298    3.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    0.4034    0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6263    0.6516    0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    1.4357   -0.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0545    1.0502   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    1.6915   -0.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1303    2.9127    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -0.1609   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -0.5865   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.0170   -0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -0.3397   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.4030    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    1.4160    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    2.1132    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    1.8555    1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003    2.6297    2.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    0.8494    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5927    0.5495    0.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370    0.1279   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856   -1.3648   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -2.0067   -1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -2.9257   -2.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -1.6146   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -2.2365   -2.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -3.2521   -2.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -4.3784   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3151    1.6643    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272   -1.1647    2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    0.0748    3.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856    1.4865    2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005   -0.5894    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0678    0.7932   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441    2.3727   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    1.4968   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    1.8304   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    3.2243    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416    0.6552    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    1.6851    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    2.9117    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.5037    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3344    1.0421    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -0.6497   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887   -1.6699   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -3.7228   -3.3412 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  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 20 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 15  6  1  0
 32 18  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  1
  8 39  1  1
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  6
 12 44  1  0
 13 45  1  1
 14 46  1  0
 15 47  1  6
 16 48  1  0
 17 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 34 56  1  0
M  END
Download

3D SDF for HMDB0030548 (Nepitrin)


  Mrv0541 02241214402D          

 34 37  0  0  0  0            999 V2000
   -2.9464    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    1.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    2.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7844    2.5651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1370    1.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6673    1.1410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8450    1.2086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3754    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198    0.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592    1.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    3.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    4.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
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  8 17  2  0  0  0  0
  2 28  1  0  0  0  0
  4 18  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  3 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030548

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1

> <INCHI_KEY>
DMXHXBGUNHLMQO-IWLDQSELSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.4029

> <EXACT_MASS>
478.111126168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
46.055428530020215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-0.02261554700000007

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.238223587016972

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.55337719486481

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354981798

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
113.5024

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030548 (Nepitrin)

HMDB0030548
     RDKit          3D
Nepitrin
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.3878   -3.5529   -1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815   -2.4253   -2.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   -1.7668   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -0.7382   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.3600   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    0.6478    0.4779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2030    0.0377    1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313    0.5778    1.7911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0778   -0.0958    2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3115    0.5298    3.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    0.4034    0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6263    0.6516    0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    1.4357   -0.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0545    1.0502   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    1.6915   -0.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1303    2.9127    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -0.1609   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -0.5865   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.0170   -0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -0.3397   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.4030    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    1.4160    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    2.1132    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    1.8555    1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003    2.6297    2.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    0.8494    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5927    0.5495    0.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370    0.1279   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856   -1.3648   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -2.0067   -1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -2.9257   -2.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -1.6146   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -2.2365   -2.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -3.2521   -2.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -4.3784   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217   -3.2204   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -3.9135   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221    1.1294    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151    1.6643    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272   -1.1647    2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    0.0748    3.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856    1.4865    2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005   -0.5894    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0678    0.7932   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441    2.3727   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    1.4968   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    1.8304   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    3.2243    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416    0.6552    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    1.6851    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    2.9117    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.5037    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3344    1.0421    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -0.6497   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887   -1.6699   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -3.7228   -3.3412 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  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 20 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 15  6  1  0
 32 18  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  1
  8 39  1  1
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  6
 12 44  1  0
 13 45  1  1
 14 46  1  0
 15 47  1  6
 16 48  1  0
 17 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 34 56  1  0
M  END
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PDB for HMDB0030548 (Nepitrin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.500   0.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.834   0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.834  -1.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.500  -2.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.166  -1.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.166   0.220   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.833   0.990   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.833  -2.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.499  -1.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.499   0.220   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.165   0.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.168   3.300   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.165   2.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.168   0.220   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.502   0.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.502   2.530   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.833  -3.630   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.500  -3.630   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.168   4.840   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.836   3.300   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.167  -2.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.386   3.648   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.263   4.914   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.798   4.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.456   3.396   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.579   2.130   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.044   2.256   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.167   0.990   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -11.237   0.738   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -12.991   3.270   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -11.674   6.054   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.605   6.307   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.481   7.573   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.167  -3.630   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   28                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   20                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21    3   34                                                       
CONECT   22   23   27                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   22   26   28                                                  
CONECT   28    2   27                                                       
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   23   33                                                       
CONECT   33   32                                                            
CONECT   34   21                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END
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3D PDB for HMDB0030548 (Nepitrin)

COMPND    HMDB0030548
HETATM    1  C1  UNL     1      -2.388  -3.553  -1.631  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.781  -2.425  -2.195  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.682  -1.767  -1.631  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.845  -0.738  -0.738  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.100  -0.360  -0.402  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.526   0.648   0.478  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.203   0.038   1.496  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.431   0.578   1.791  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.078  -0.096   2.978  1.00  0.00           C  
HETATM   10  O4  UNL     1      -6.312   0.530   3.184  1.00  0.00           O  
HETATM   11  C7  UNL     1      -5.288   0.403   0.535  1.00  0.00           C  
HETATM   12  O5  UNL     1      -6.626   0.652   0.781  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.753   1.436  -0.439  1.00  0.00           C  
HETATM   14  O6  UNL     1      -5.054   1.050  -1.761  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.301   1.691  -0.280  1.00  0.00           C  
HETATM   16  O7  UNL     1      -3.130   2.913   0.367  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.293  -0.161  -0.245  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.564  -0.587  -0.623  1.00  0.00           C  
HETATM   19  O8  UNL     1       2.634  -0.017  -0.136  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.863  -0.340  -0.424  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.928   0.403   0.212  1.00  0.00           C  
HETATM   22  C14 UNL     1       4.622   1.416   1.091  1.00  0.00           C  
HETATM   23  C15 UNL     1       5.620   2.113   1.688  1.00  0.00           C  
HETATM   24  C16 UNL     1       6.961   1.856   1.457  1.00  0.00           C  
HETATM   25  O9  UNL     1       7.900   2.630   2.121  1.00  0.00           O  
HETATM   26  C17 UNL     1       7.274   0.849   0.584  1.00  0.00           C  
HETATM   27  O10 UNL     1       8.593   0.549   0.316  1.00  0.00           O  
HETATM   28  C18 UNL     1       6.237   0.128  -0.034  1.00  0.00           C  
HETATM   29  C19 UNL     1       4.086  -1.365  -1.315  1.00  0.00           C  
HETATM   30  C20 UNL     1       2.985  -2.007  -1.864  1.00  0.00           C  
HETATM   31  O11 UNL     1       3.210  -2.926  -2.662  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.708  -1.615  -1.515  1.00  0.00           C  
HETATM   33  C22 UNL     1       0.582  -2.236  -2.047  1.00  0.00           C  
HETATM   34  O12 UNL     1       0.666  -3.252  -2.928  1.00  0.00           O  
HETATM   35  H1  UNL     1      -1.711  -4.378  -1.401  1.00  0.00           H  
HETATM   36  H2  UNL     1      -2.922  -3.220  -0.704  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.146  -3.914  -2.359  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.622   1.129   0.927  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.315   1.664   1.940  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.227  -1.165   2.837  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.463   0.075   3.877  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.286   1.486   2.993  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.100  -0.589   0.095  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.068   0.793  -0.091  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.344   2.373  -0.259  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.399   1.497  -2.383  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.868   1.830  -1.310  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.196   3.224   0.374  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.242   0.655   0.462  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.584   1.685   1.331  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.364   2.912   2.381  1.00  0.00           H  
HETATM   52  H18 UNL     1       8.887   2.504   2.006  1.00  0.00           H  
HETATM   53  H19 UNL     1       9.334   1.042   0.737  1.00  0.00           H  
HETATM   54  H20 UNL     1       6.555  -0.650  -0.710  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.089  -1.670  -1.586  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.389  -3.723  -3.341  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   17
CONECT    5    6
CONECT    6    7   15   38
CONECT    7    8
CONECT    8    9   11   39
CONECT    9   10   40   41
CONECT   10   42
CONECT   11   12   13   43
CONECT   12   44
CONECT   13   14   15   45
CONECT   14   46
CONECT   15   16   47
CONECT   16   48
CONECT   17   18   18   49
CONECT   18   19   32
CONECT   19   20
CONECT   20   21   29   29
CONECT   21   22   22   28
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25   26
CONECT   25   52
CONECT   26   27   28   28
CONECT   27   53
CONECT   28   54
CONECT   29   30   55
CONECT   30   31   31   32
CONECT   32   33   33
CONECT   33   34
CONECT   34   56
END
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SMILES for HMDB0030548 (Nepitrin)

COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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INCHI for HMDB0030548 (Nepitrin)

InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5,3',4'-Trihydroxy-6-methoxyflavoneMeSH
6-Methoxy-luteolin 7-glucosideMeSH
6-Methoxyluteolin 7-glucosideMeSH
3',4',5-Trihydroxy-6-methoxy-7-(glucosyloxy)flavoneHMDB
6-Methoxyluteolin-7-glucosideHMDB
Eupafolin-7-glucosideHMDB
Eupatolin 7-glucosideHMDB
Nepetin 7-glucosideHMDB
NepitrinMeSH
Chemical FormulaC22H22O12
Average Molecular Weight478.4029
Monoisotopic Molecular Weight478.111126168
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Traditional Name2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
CAS Registry Number569-90-4
SMILES
COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1
InChI KeyDMXHXBGUNHLMQO-IWLDQSELSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
  • 6-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Hexose monosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point252 - 256 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility7263 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1 g/LALOGPS
logP0.64ALOGPS
logP-0.023ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)8.55ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area195.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity113.5 m³·mol⁻¹ChemAxon
Polarizability46.06 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+207.15731661259
DarkChem[M-H]-204.2631661259
DeepCCS[M+H]+197.28530932474
DeepCCS[M-H]-195.39230932474
DeepCCS[M-2H]-228.63330932474
DeepCCS[M+Na]+203.02630932474
AllCCS[M+H]+209.032859911
AllCCS[M+H-H2O]+206.832859911
AllCCS[M+NH4]+211.032859911
AllCCS[M+Na]+211.632859911
AllCCS[M-H]-206.132859911
AllCCS[M+Na-2H]-206.832859911
AllCCS[M+HCOO]-207.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NepitrinCOC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O5628.5Standard polar33892256
NepitrinCOC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O4279.3Standard non polar33892256
NepitrinCOC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O4546.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Nepitrin,1TMS,isomer #1COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4400.8Semi standard non polar33892256
Nepitrin,1TMS,isomer #2COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4431.2Semi standard non polar33892256
Nepitrin,1TMS,isomer #3COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4466.3Semi standard non polar33892256
Nepitrin,1TMS,isomer #4COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4357.5Semi standard non polar33892256
Nepitrin,1TMS,isomer #5COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4360.7Semi standard non polar33892256
Nepitrin,1TMS,isomer #6COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4380.0Semi standard non polar33892256
Nepitrin,1TMS,isomer #7COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4387.8Semi standard non polar33892256
Nepitrin,2TMS,isomer #1COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4230.0Semi standard non polar33892256
Nepitrin,2TMS,isomer #10COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4259.6Semi standard non polar33892256
Nepitrin,2TMS,isomer #11COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4297.4Semi standard non polar33892256
Nepitrin,2TMS,isomer #12COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4253.2Semi standard non polar33892256
Nepitrin,2TMS,isomer #13COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4267.5Semi standard non polar33892256
Nepitrin,2TMS,isomer #14COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4290.6Semi standard non polar33892256
Nepitrin,2TMS,isomer #15COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4280.4Semi standard non polar33892256
Nepitrin,2TMS,isomer #16COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4228.3Semi standard non polar33892256
Nepitrin,2TMS,isomer #17COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4207.8Semi standard non polar33892256
Nepitrin,2TMS,isomer #18COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4221.9Semi standard non polar33892256
Nepitrin,2TMS,isomer #19COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4222.8Semi standard non polar33892256
Nepitrin,2TMS,isomer #2COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4253.2Semi standard non polar33892256
Nepitrin,2TMS,isomer #20COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4231.1Semi standard non polar33892256
Nepitrin,2TMS,isomer #21COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4247.8Semi standard non polar33892256
Nepitrin,2TMS,isomer #3COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4256.5Semi standard non polar33892256
Nepitrin,2TMS,isomer #4COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4272.2Semi standard non polar33892256
Nepitrin,2TMS,isomer #5COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4338.3Semi standard non polar33892256
Nepitrin,2TMS,isomer #6COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4314.0Semi standard non polar33892256
Nepitrin,2TMS,isomer #7COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4225.1Semi standard non polar33892256
Nepitrin,2TMS,isomer #8COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4247.7Semi standard non polar33892256
Nepitrin,2TMS,isomer #9COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4262.7Semi standard non polar33892256
Nepitrin,3TMS,isomer #1COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4167.2Semi standard non polar33892256
Nepitrin,3TMS,isomer #10COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4173.2Semi standard non polar33892256
Nepitrin,3TMS,isomer #11COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4196.0Semi standard non polar33892256
Nepitrin,3TMS,isomer #12COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4174.0Semi standard non polar33892256
Nepitrin,3TMS,isomer #13COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4192.4Semi standard non polar33892256
Nepitrin,3TMS,isomer #14COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4174.7Semi standard non polar33892256
Nepitrin,3TMS,isomer #15COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4215.3Semi standard non polar33892256
Nepitrin,3TMS,isomer #16COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4123.3Semi standard non polar33892256
Nepitrin,3TMS,isomer #17COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4104.5Semi standard non polar33892256
Nepitrin,3TMS,isomer #18COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4115.6Semi standard non polar33892256
Nepitrin,3TMS,isomer #19COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4137.4Semi standard non polar33892256
Nepitrin,3TMS,isomer #2COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4133.2Semi standard non polar33892256
Nepitrin,3TMS,isomer #20COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4131.4Semi standard non polar33892256
Nepitrin,3TMS,isomer #21COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4149.9Semi standard non polar33892256
Nepitrin,3TMS,isomer #22COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4176.6Semi standard non polar33892256
Nepitrin,3TMS,isomer #23COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4147.5Semi standard non polar33892256
Nepitrin,3TMS,isomer #24COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4191.4Semi standard non polar33892256
Nepitrin,3TMS,isomer #25COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4184.7Semi standard non polar33892256
Nepitrin,3TMS,isomer #26COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4152.3Semi standard non polar33892256
Nepitrin,3TMS,isomer #27COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4132.2Semi standard non polar33892256
Nepitrin,3TMS,isomer #28COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4140.1Semi standard non polar33892256
Nepitrin,3TMS,isomer #29COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4156.0Semi standard non polar33892256
Nepitrin,3TMS,isomer #3COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4166.3Semi standard non polar33892256
Nepitrin,3TMS,isomer #30COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4173.7Semi standard non polar33892256
Nepitrin,3TMS,isomer #31COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4169.5Semi standard non polar33892256
Nepitrin,3TMS,isomer #32COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4140.0Semi standard non polar33892256
Nepitrin,3TMS,isomer #33COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4161.4Semi standard non polar33892256
Nepitrin,3TMS,isomer #34COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4133.9Semi standard non polar33892256
Nepitrin,3TMS,isomer #35COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4135.8Semi standard non polar33892256
Nepitrin,3TMS,isomer #4COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4168.8Semi standard non polar33892256
Nepitrin,3TMS,isomer #5COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4151.6Semi standard non polar33892256
Nepitrin,3TMS,isomer #6COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4146.3Semi standard non polar33892256
Nepitrin,3TMS,isomer #7COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4152.8Semi standard non polar33892256
Nepitrin,3TMS,isomer #8COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4183.2Semi standard non polar33892256
Nepitrin,3TMS,isomer #9COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4163.3Semi standard non polar33892256
Nepitrin,4TMS,isomer #1COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4098.9Semi standard non polar33892256
Nepitrin,4TMS,isomer #10COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4102.0Semi standard non polar33892256
Nepitrin,4TMS,isomer #11COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4100.7Semi standard non polar33892256
Nepitrin,4TMS,isomer #12COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4105.8Semi standard non polar33892256
Nepitrin,4TMS,isomer #13COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4094.3Semi standard non polar33892256
Nepitrin,4TMS,isomer #14COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4106.8Semi standard non polar33892256
Nepitrin,4TMS,isomer #15COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4089.0Semi standard non polar33892256
Nepitrin,4TMS,isomer #16COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4118.0Semi standard non polar33892256
Nepitrin,4TMS,isomer #17COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4113.2Semi standard non polar33892256
Nepitrin,4TMS,isomer #18COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4103.4Semi standard non polar33892256
Nepitrin,4TMS,isomer #19COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4125.4Semi standard non polar33892256
Nepitrin,4TMS,isomer #2COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4110.3Semi standard non polar33892256
Nepitrin,4TMS,isomer #20COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4124.4Semi standard non polar33892256
Nepitrin,4TMS,isomer #21COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4075.8Semi standard non polar33892256
Nepitrin,4TMS,isomer #22COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4085.3Semi standard non polar33892256
Nepitrin,4TMS,isomer #23COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4085.7Semi standard non polar33892256
Nepitrin,4TMS,isomer #24COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4063.6Semi standard non polar33892256
Nepitrin,4TMS,isomer #25COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4068.3Semi standard non polar33892256
Nepitrin,4TMS,isomer #26COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4081.4Semi standard non polar33892256
Nepitrin,4TMS,isomer #27COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4089.9Semi standard non polar33892256
Nepitrin,4TMS,isomer #28COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4099.5Semi standard non polar33892256
Nepitrin,4TMS,isomer #29COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4094.4Semi standard non polar33892256
Nepitrin,4TMS,isomer #3COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4099.4Semi standard non polar33892256
Nepitrin,4TMS,isomer #30COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4113.1Semi standard non polar33892256
Nepitrin,4TMS,isomer #31COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4092.3Semi standard non polar33892256
Nepitrin,4TMS,isomer #32COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4107.2Semi standard non polar33892256
Nepitrin,4TMS,isomer #33COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4080.0Semi standard non polar33892256
Nepitrin,4TMS,isomer #34COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4099.6Semi standard non polar33892256
Nepitrin,4TMS,isomer #35COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4131.2Semi standard non polar33892256
Nepitrin,4TMS,isomer #4COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4082.0Semi standard non polar33892256
Nepitrin,4TMS,isomer #5COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4087.8Semi standard non polar33892256
Nepitrin,4TMS,isomer #6COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4080.6Semi standard non polar33892256
Nepitrin,4TMS,isomer #7COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4062.3Semi standard non polar33892256
Nepitrin,4TMS,isomer #8COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4094.5Semi standard non polar33892256
Nepitrin,4TMS,isomer #9COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4078.9Semi standard non polar33892256
Nepitrin,5TMS,isomer #1COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4079.8Semi standard non polar33892256
Nepitrin,5TMS,isomer #10COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4057.8Semi standard non polar33892256
Nepitrin,5TMS,isomer #11COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4069.2Semi standard non polar33892256
Nepitrin,5TMS,isomer #12COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4060.8Semi standard non polar33892256
Nepitrin,5TMS,isomer #13COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4072.4Semi standard non polar33892256
Nepitrin,5TMS,isomer #14COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4060.9Semi standard non polar33892256
Nepitrin,5TMS,isomer #15COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4078.8Semi standard non polar33892256
Nepitrin,5TMS,isomer #16COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4071.0Semi standard non polar33892256
Nepitrin,5TMS,isomer #17COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4060.7Semi standard non polar33892256
Nepitrin,5TMS,isomer #18COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4069.3Semi standard non polar33892256
Nepitrin,5TMS,isomer #19COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4046.6Semi standard non polar33892256
Nepitrin,5TMS,isomer #2COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4066.5Semi standard non polar33892256
Nepitrin,5TMS,isomer #20COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O4069.7Semi standard non polar33892256
Nepitrin,5TMS,isomer #21COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O4086.9Semi standard non polar33892256
Nepitrin,5TMS,isomer #3COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4053.2Semi standard non polar33892256
Nepitrin,5TMS,isomer #4COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4057.1Semi standard non polar33892256
Nepitrin,5TMS,isomer #5COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4041.7Semi standard non polar33892256
Nepitrin,5TMS,isomer #6COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4060.6Semi standard non polar33892256
Nepitrin,5TMS,isomer #7COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C4051.8Semi standard non polar33892256
Nepitrin,5TMS,isomer #8COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4040.6Semi standard non polar33892256
Nepitrin,5TMS,isomer #9COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C4039.5Semi standard non polar33892256
Nepitrin,1TBDMS,isomer #1COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4680.9Semi standard non polar33892256
Nepitrin,1TBDMS,isomer #2COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4653.3Semi standard non polar33892256
Nepitrin,1TBDMS,isomer #3COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O4696.3Semi standard non polar33892256
Nepitrin,1TBDMS,isomer #4COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4627.9Semi standard non polar33892256
Nepitrin,1TBDMS,isomer #5COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4614.7Semi standard non polar33892256
Nepitrin,1TBDMS,isomer #6COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4628.1Semi standard non polar33892256
Nepitrin,1TBDMS,isomer #7COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4630.6Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #1COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4735.9Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #10COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4747.7Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #11COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4757.4Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #12COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O4784.5Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #13COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O4780.1Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #14COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O4797.9Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #15COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O4786.1Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #16COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4698.4Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #17COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4684.3Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #18COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4703.4Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #19COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4683.7Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #2COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4739.8Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #20COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4694.2Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #21COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4708.8Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #3COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4736.0Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #4COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4748.5Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #5COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4837.9Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #6COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4788.8Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #7COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4733.1Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #8COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4740.4Semi standard non polar33892256
Nepitrin,2TBDMS,isomer #9COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4757.0Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #1COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4809.6Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #10COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4834.6Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #11COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4941.1Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #12COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4889.8Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #13COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4937.2Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #14COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4889.8Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #15COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4919.4Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #16COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4855.2Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #17COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4860.5Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #18COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4867.8Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #19COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4878.6Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #2COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4788.7Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #20COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4864.9Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #21COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4878.0Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #22COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4888.6Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #23COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4884.3Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #24COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4892.7Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #25COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O4896.1Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #26COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O4903.1Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #27COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O4910.4Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #28COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O4913.7Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #29COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O4907.2Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #3COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4820.0Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #30COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O4923.0Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #31COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O4926.6Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #32COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4796.5Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #33COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4795.8Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #34COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4794.3Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #35COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O4812.7Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #4COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4922.7Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #5COC1=C(O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4870.0Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #6COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4807.1Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #7COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4813.9Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #8COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4929.8Semi standard non polar33892256
Nepitrin,3TBDMS,isomer #9COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=CC(=O)C2=C1O[Si](C)(C)C(C)(C)C4883.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nepitrin GC-MS (Non-derivatized) - 70eV, Positivesplash10-08mi-9303700000-f9574a35f849db5c12c72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nepitrin GC-MS (3 TMS) - 70eV, Positivesplash10-057i-3331019000-38b2cafd26dd84df6bc22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nepitrin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nepitrin 10V, Positive-QTOFsplash10-016r-0139800000-7381f32c2b8ee1a69f172016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nepitrin 20V, Positive-QTOFsplash10-014i-0159100000-979d75d706753b47e3692016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nepitrin 40V, Positive-QTOFsplash10-0ktb-2497000000-991fd2ec43cf5a239cc82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nepitrin 10V, Negative-QTOFsplash10-00or-2305900000-999ea13afeedb13c8e402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nepitrin 20V, Negative-QTOFsplash10-014j-2279300000-3724520d9cb4bc0f4b8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nepitrin 40V, Negative-QTOFsplash10-01bd-4192000000-8c921c243c884d46107c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nepitrin 10V, Positive-QTOFsplash10-016r-0009400000-f9e020672b78a8b5d2f72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nepitrin 20V, Positive-QTOFsplash10-014i-0009100000-6d263fc476cff759693e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nepitrin 40V, Positive-QTOFsplash10-014i-0009000000-d4d9bcf99cd318117dc62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nepitrin 10V, Negative-QTOFsplash10-004i-0000900000-9b72f8c346f02232b7382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nepitrin 20V, Negative-QTOFsplash10-004i-0005900000-560bf2b0d639545ffeb42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nepitrin 40V, Negative-QTOFsplash10-014i-0009100000-a0e7174b3d26a8851a402021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002423
KNApSAcK IDC00004400
Chemspider ID107783
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound120742
PDB IDNot Available
ChEBI ID581221
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1820921
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Agarwal OP: The anti-inflammatory action of nepitrin, a flavonoid. Agents Actions. 1982 Jul;12(3):298-302. [PubMed:6982607 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .