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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:11:30 UTC

Update Date

2022-03-07 02:55:57 UTC

HMDB ID

HMDB0038844

Secondary Accession Numbers

HMDB38844

Metabolite Identification

Common Name

Zeanoside B

Description

Zeanoside B belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Zeanoside B.

Structure

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

  Mrv0541 09121200112D          

 26 28  0  0  0  0            999 V2000
    2.4735   -0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    1.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -1.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283    0.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    1.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    0.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    1.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    0.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0038844
     RDKit          3D
Zeanoside B
 43 45  0  0  0  0  0  0  0  0999 V2000
    6.7331   -0.3748   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528    0.2541   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419    1.4453   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -0.3340   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -1.5019    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -2.0624    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -3.1245    1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -1.5592    0.7861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -0.4355    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    0.0521   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -0.4561    0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.1404    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.3938    1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    0.6945    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    1.8190    1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    2.8639    1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    0.1929    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129   -0.5640    1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -0.7119   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    0.1189   -1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -1.6471   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -1.9613   -1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.2167   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    1.8350   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    1.2991   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    0.1609   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    2.1384   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150   -1.9173    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -2.0417    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -2.0571    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.0900    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.4674    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    2.1990    2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    3.1668    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312    1.0490   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -1.5392    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -1.2869   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -0.3639   -2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -2.5954   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -1.1868   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    1.6566   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    2.7350   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    1.8004   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  4  1  0
 26  9  1  0
 21 12  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END

  Mrv0541 09121200112D          

 26 28  0  0  0  0            999 V2000
    2.4735   -0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    1.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -1.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283    0.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    1.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    0.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    1.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    0.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038844

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=CC3=C2NC(=O)C=C3C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO9/c18-5-9-12(20)13(21)14(22)16(26-9)25-8-3-1-2-6-7(15(23)24)4-10(19)17-11(6)8/h1-4,9,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24)

> <INCHI_KEY>
GRKTWUMXBYWXNZ-UHFFFAOYSA-N

> <FORMULA>
C16H17NO9

> <MOLECULAR_WEIGHT>
367.3075

> <EXACT_MASS>
367.090331147

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17250607523996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2-dihydroquinoline-4-carboxylic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-1.4834038693333331

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.904510448531266

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7165628524774568

> <JCHEM_PKA_STRONGEST_BASIC>
-2.645913123398664

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
85.40369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-quinoline-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038844
     RDKit          3D
Zeanoside B
 43 45  0  0  0  0  0  0  0  0999 V2000
    6.7331   -0.3748   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528    0.2541   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419    1.4453   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -0.3340   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -1.5019    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -2.0624    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -3.1245    1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -1.5592    0.7861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -0.4355    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    0.0521   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -0.4561    0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.1404    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.3938    1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    0.6945    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    1.8190    1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    2.8639    1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    0.1929    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129   -0.5640    1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -0.7119   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    0.1189   -1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -1.6471   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -1.9613   -1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.2167   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    1.8350   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    1.2991   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    0.1609   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    2.1384   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150   -1.9173    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -2.0417    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -2.0571    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.0900    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.4674    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    2.1990    2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    3.1668    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312    1.0490   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -1.5392    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -1.2869   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -0.3639   -2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -2.5954   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -1.1868   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    1.6566   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    2.7350   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    1.8004   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  4  1  0
 26  9  1  0
 21 12  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0       4.617  -0.389   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.164  -1.219   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.320  -2.827   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.466   3.605   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.466   1.997   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.867   1.219   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.867  -0.389   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.466  -1.219   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.466  -2.827   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.986  -3.605   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.283  -2.827   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.283  -1.219   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.986  -0.389   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.986   1.219   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -3.735  -0.389   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.735   0.648   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.269   0.908   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.269   1.426   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.853   1.634   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.853   2.205   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.617   0.648   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.150   0.908   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.150   1.426   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.735   1.634   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.735   2.205   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.617   1.634   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13    8   12   14                                                  
CONECT   14    5   13                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   21   23                                                  
CONECT   23   22   24   26                                                  
CONECT   24   18   23   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0038844
HETATM    1  O1  UNL     1       6.733  -0.375  -0.191  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.653   0.254  -0.474  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.842   1.445  -1.139  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.394  -0.334  -0.078  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.457  -1.502   0.705  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.274  -2.062   1.103  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.291  -3.125   1.815  1.00  0.00           O  
HETATM    8  N1  UNL     1       2.075  -1.559   0.786  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.967  -0.435   0.033  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.704   0.052  -0.276  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.424  -0.456   0.086  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.434  -1.140   0.563  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.075  -0.394   1.577  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.666   0.695   0.993  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.950   1.819   1.961  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.548   2.864   1.258  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.949   0.193   0.354  1.00  0.00           C  
HETATM   18  O7  UNL     1      -4.713  -0.564   1.233  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.530  -0.712  -0.782  1.00  0.00           C  
HETATM   20  O8  UNL     1      -3.265   0.119  -1.873  1.00  0.00           O  
HETATM   21  C12 UNL     1      -2.437  -1.647  -0.450  1.00  0.00           C  
HETATM   22  O9  UNL     1      -1.739  -1.961  -1.614  1.00  0.00           O  
HETATM   23  C13 UNL     1       0.685   1.217  -1.063  1.00  0.00           C  
HETATM   24  C14 UNL     1       1.797   1.835  -1.499  1.00  0.00           C  
HETATM   25  C15 UNL     1       3.043   1.299  -1.156  1.00  0.00           C  
HETATM   26  C16 UNL     1       3.153   0.161  -0.388  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.526   2.138  -0.797  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.415  -1.917   0.967  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.222  -2.042   1.126  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.085  -2.057   1.145  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.048   1.090   0.168  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.706   1.467   2.703  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.059   2.199   2.455  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.932   3.167   0.542  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.531   1.049  -0.022  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.558  -1.539   1.113  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.456  -1.287  -1.071  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.310  -0.364  -2.732  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.871  -2.595  -0.074  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.328  -1.187  -2.039  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.288   1.657  -1.346  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.761   2.735  -2.107  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.909   1.800  -1.515  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5    5   26
CONECT    5    6   28
CONECT    6    7    7    8
CONECT    8    9   29
CONECT    9   10   10   26
CONECT   10   11   23
CONECT   11   12
CONECT   12   13   21   30
CONECT   13   14
CONECT   14   15   17   31
CONECT   15   16   32   33
CONECT   16   34
CONECT   17   18   19   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   39
CONECT   22   40
CONECT   23   24   24   41
CONECT   24   25   42
CONECT   25   26   26   43
END

HMDB0038844
     RDKit          3D
Zeanoside B
 43 45  0  0  0  0  0  0  0  0999 V2000
    6.7331   -0.3748   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528    0.2541   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419    1.4453   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -0.3340   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -1.5019    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -2.0624    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -3.1245    1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -1.5592    0.7861 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -0.4355    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    0.0521   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -0.4561    0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.1404    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.3938    1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    0.6945    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    1.8190    1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    2.8639    1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    0.1929    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129   -0.5640    1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -0.7119   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    0.1189   -1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -1.6471   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -1.9613   -1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.2167   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    1.8350   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    1.2991   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    0.1609   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    2.1384   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150   -1.9173    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -2.0417    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -2.0571    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.0900    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.4674    2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    2.1990    2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    3.1668    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312    1.0490   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -1.5392    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -1.2869   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -0.3639   -2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -2.5954   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -1.1868   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    1.6566   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    2.7350   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    1.8004   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  4  1  0
 26  9  1  0
 21 12  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}quinoline-4-carboxylate	HMDB

Chemical Formula

C₁₆H₁₇NO₉

Average Molecular Weight

367.3075

Monoisotopic Molecular Weight

367.090331147

IUPAC Name

2-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2-dihydroquinoline-4-carboxylic acid

Traditional Name

2-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-quinoline-4-carboxylic acid

CAS Registry Number

113202-67-8

SMILES

OCC1OC(OC2=CC=CC3=C2NC(=O)C=C3C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H17NO9/c18-5-9-12(20)13(21)14(22)16(26-9)25-8-3-1-2-6-7(15(23)24)4-10(19)17-11(6)8/h1-4,9,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24)

InChI Key

GRKTWUMXBYWXNZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Quinoline-4-carboxylic acid
Hexose monosaccharide
Dihydroquinolone
O-glycosyl compound
Dihydroquinoline
Quinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridinone
Monosaccharide
Oxane
Benzenoid
Pyridine
Heteroaromatic compound
Lactam
Secondary alcohol
Polyol
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038844)
Cytoplasm (HMDB: HMDB0038844)

Source

Exogenous

Exogenous (HMDB: HMDB0038844)

Food

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Corn (FooDB: FOOD00205)

Cereals and cereal products (FooDB: FOOD00858)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	297 - 302 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.8 g/L	ALOGPS
logP	-0.91	ALOGPS
logP	-1.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	85.4 m³·mol⁻¹	ChemAxon
Polarizability	34.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.399	31661259
DarkChem	[M-H]-	183.062	31661259
DeepCCS	[M+H]+	180.727	30932474
DeepCCS	[M-H]-	178.263	30932474
DeepCCS	[M-2H]-	212.661	30932474
DeepCCS	[M+Na]+	188.071	30932474
AllCCS	[M+H]+	182.9	32859911
AllCCS	[M+H-H2O]+	180.0	32859911
AllCCS	[M+NH4]+	185.6	32859911
AllCCS	[M+Na]+	186.3	32859911
AllCCS	[M-H]-	179.6	32859911
AllCCS	[M+Na-2H]-	179.4	32859911
AllCCS	[M+HCOO]-	179.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zeanoside B	OCC1OC(OC2=CC=CC3=C2NC(=O)C=C3C(O)=O)C(O)C(O)C1O	4428.7	Standard polar	33892256
Zeanoside B	OCC1OC(OC2=CC=CC3=C2NC(=O)C=C3C(O)=O)C(O)C(O)C1O	3388.2	Standard non polar	33892256
Zeanoside B	OCC1OC(OC2=CC=CC3=C2NC(=O)C=C3C(O)=O)C(O)C(O)C1O	3733.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zeanoside B,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O)C(O)C1O	3453.4	Semi standard non polar	33892256
Zeanoside B,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C12	3441.8	Semi standard non polar	33892256
Zeanoside B,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)OC(CO)C(O)C1O	3419.1	Semi standard non polar	33892256
Zeanoside B,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C1O	3406.5	Semi standard non polar	33892256
Zeanoside B,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O)C1O	3411.3	Semi standard non polar	33892256
Zeanoside B,1TMS,isomer #6	C[Si](C)(C)N1C(=O)C=C(C(=O)O)C2=CC=CC(OC3OC(CO)C(O)C(O)C3O)=C21	3636.3	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C)C(O)C(O)C1O	3287.8	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O[Si](C)(C)C)C1O	3282.1	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #11	C[Si](C)(C)OC1C(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	3300.7	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #12	C[Si](C)(C)OC1C(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)OC(CO)C(O)C1O	3487.9	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O)C1O[Si](C)(C)C	3277.7	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #14	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)C1O	3463.1	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)C(O)C1O	3482.8	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3308.4	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3301.3	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3299.5	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)C(O)C(O)C1O	3485.2	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=CC=C12	3282.3	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=CC=C12	3278.1	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=CC=C12	3279.3	Semi standard non polar	33892256
Zeanoside B,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C12	3464.1	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3189.0	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3384.2	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=CC=C12	3193.3	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=CC=C12	3208.2	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=CC=C12	3367.6	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C12	3205.5	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=CC=C12	3354.4	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=CC=C12	3360.5	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #17	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3257.7	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #18	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)C(O[Si](C)(C)C)C1O	3377.7	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #19	C[Si](C)(C)OC1C(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	3386.6	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3197.8	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)C(O)C1O[Si](C)(C)C	3366.7	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3189.1	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O[Si](C)(C)C)C(O)C(O)C1O	3341.5	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3244.9	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3272.4	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3391.4	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3243.3	Semi standard non polar	33892256
Zeanoside B,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3372.6	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3170.2	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3335.4	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C12	3177.0	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=CC=C12	3295.1	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=CC=C12	3302.8	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C12	3311.5	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3341.2	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3194.8	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3297.1	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3165.6	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3300.6	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3300.3	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3279.0	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3341.8	Semi standard non polar	33892256
Zeanoside B,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3379.4	Semi standard non polar	33892256
Zeanoside B,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3200.7	Semi standard non polar	33892256
Zeanoside B,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3278.9	Semi standard non polar	33892256
Zeanoside B,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3316.8	Semi standard non polar	33892256
Zeanoside B,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3271.7	Semi standard non polar	33892256
Zeanoside B,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3384.7	Semi standard non polar	33892256
Zeanoside B,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C)C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=CC=C12	3280.4	Semi standard non polar	33892256
Zeanoside B,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3335.8	Semi standard non polar	33892256
Zeanoside B,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C)C(=O)C=C3C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3222.5	Standard non polar	33892256
Zeanoside B,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O)C(O)C1O	3688.1	Semi standard non polar	33892256
Zeanoside B,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C12	3694.3	Semi standard non polar	33892256
Zeanoside B,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)OC(CO)C(O)C1O	3689.8	Semi standard non polar	33892256
Zeanoside B,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C1O	3688.4	Semi standard non polar	33892256
Zeanoside B,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O)C1O	3690.8	Semi standard non polar	33892256
Zeanoside B,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)C=C(C(=O)O)C2=CC=CC(OC3OC(CO)C(O)C(O)C3O)=C21	3803.5	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3769.8	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3815.2	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3831.2	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)OC(CO)C(O)C1O	3931.4	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3812.3	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)C1O	3920.3	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)C(O)C1O	3934.6	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3788.9	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3800.6	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3788.3	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)C(O)C(O)C1O	3911.7	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=CC=C12	3819.9	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=CC=C12	3805.7	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=CC=C12	3808.0	Semi standard non polar	33892256
Zeanoside B,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=C(OC3OC(CO)C(O)C(O)C3O)C=CC=C12	3926.1	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3905.4	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4030.1	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=CC=C12	3940.9	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=CC=C12	3947.0	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=CC=C12	4048.5	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=CC=C12	3956.7	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=CC=C12	4038.4	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=CC=C12	4035.5	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3969.6	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	4042.9	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4059.9	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3933.5	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	4037.6	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3920.0	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3999.7	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3965.1	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3980.3	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4030.2	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3965.6	Semi standard non polar	33892256
Zeanoside B,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4037.2	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4066.1	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4168.9	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)[NH]C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=CC=C12	4064.1	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=CC=C12	4143.6	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=CC=C12	4150.2	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=CC=C12	4158.3	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4160.6	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4093.8	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4125.9	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4071.4	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4144.9	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4133.0	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2[NH]C(=O)C=C3C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4156.5	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4168.5	Semi standard non polar	33892256
Zeanoside B,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4203.1	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 - Zeanoside B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-6937000000-c321e77e13ce418ca09a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeanoside B GC-MS (4 TMS) - 70eV, Positive	splash10-0006-2363049000-0a778be156b737b4538a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeanoside B GC-MS (TBDMS_4_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeanoside B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zeanoside B GC-MS ("Zeanoside B,4TBDMS,#14" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanoside B 10V, Positive-QTOF	splash10-0pvi-0359000000-fec9d87bdf6198328b58	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanoside B 20V, Positive-QTOF	splash10-06ri-0941000000-5ec1619e7d873439d625	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanoside B 40V, Positive-QTOF	splash10-08i9-1920000000-9fb4a65d926fc43fe1bc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanoside B 10V, Negative-QTOF	splash10-0gb9-0249000000-cb34c3154f35c5d32243	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanoside B 20V, Negative-QTOF	splash10-0udi-1985000000-5c127d1566383010f8e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanoside B 40V, Negative-QTOF	splash10-116r-2930000000-2d0337f56722b630c2e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanoside B 10V, Negative-QTOF	splash10-014i-0219000000-a273bec8c0d405ef404d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanoside B 20V, Negative-QTOF	splash10-114i-2956000000-c51d302e72d064f17d29	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanoside B 40V, Negative-QTOF	splash10-0btc-3910000000-2680ad737f61e00dd327	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanoside B 10V, Positive-QTOF	splash10-0uyi-0209000000-a9d91ee15d3a990e88a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanoside B 20V, Positive-QTOF	splash10-0pb9-1339000000-6edd67d329ee1178a39b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zeanoside B 40V, Positive-QTOF	splash10-0ab9-9761000000-26f5f59885078b9fb2a6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB018279

KNApSAcK ID

C00057775

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13988326

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Zeanoside B (HMDB0038844)

MOL for HMDB0038844 (Zeanoside B)

3D MOL for HMDB0038844 (Zeanoside B)

3D SDF for HMDB0038844 (Zeanoside B)

3D-SDF for HMDB0038844 (Zeanoside B)

PDB for HMDB0038844 (Zeanoside B)

3D PDB for HMDB0038844 (Zeanoside B)

SMILES for HMDB0038844 (Zeanoside B)

INCHI for HMDB0038844 (Zeanoside B)

Structure for HMDB0038844 (Zeanoside B)

3D Structure for HMDB0038844 (Zeanoside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra