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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:45:35 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039340

Secondary Accession Numbers

HMDB39340

Metabolite Identification

Common Name

Ichangin 4-glucoside

Description

Ichangin 4-glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a significant number of articles have been published on Ichangin 4-glucoside.

Structure

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

  Mrv0541 05061311012D          

 46 52  0  0  0  0            999 V2000
    3.8426    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -2.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1727    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428    1.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8338    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0273   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825    2.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    1.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -2.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -0.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248    1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    1.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28 17  1  0  0  0  0
 29  3  1  0  0  0  0
 29  7  1  0  0  0  0
 29 24  1  0  0  0  0
 30  4  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  1  0  0  0  0
 31 13  1  0  0  0  0
 31 16  1  0  0  0  0
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 31 19  1  0  0  0  0
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 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 11  1  0  0  0  0
 34 18  2  0  0  0  0
 35 20  2  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 26  2  0  0  0  0
 40 28  1  0  0  0  0
 41  8  1  0  0  0  0
 41 12  1  0  0  0  0
 42 13  1  0  0  0  0
 42 20  1  0  0  0  0
 43 15  1  0  0  0  0
 43 27  1  0  0  0  0
 44 19  1  0  0  0  0
 44 27  1  0  0  0  0
 45 24  1  0  0  0  0
 45 26  1  0  0  0  0
 46 25  1  0  0  0  0
 46 32  1  0  0  0  0
M  END

HMDB0039340
     RDKit          3D
Ichangin 4-glucoside
 88 94  0  0  0  0  0  0  0  0999 V2000
    1.1763   -4.5965    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -3.3650    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -3.8491   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -3.0653   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -2.3296    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -2.0425    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -1.2517    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -1.6470    1.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    0.0596    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    1.0214    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.0350    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -0.0915   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    1.3062   -1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.5728   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    2.9276   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    1.8510   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    0.7565   -3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    0.2248   -4.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -0.7504   -4.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -0.8106   -3.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    0.0658   -3.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    2.4855   -1.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    1.7749   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742    2.1216   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.6948    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.4258   -0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    0.5085   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -1.0538    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142   -0.4405    2.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -0.1567    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2494    3.5885    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4902    1.8184   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    3.7174   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061311012D          

 46 52  0  0  0  0            999 V2000
    3.8426    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7964   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -2.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1727    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428    1.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8338    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0273   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825    2.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    1.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -2.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -0.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248    1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    1.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28 17  1  0  0  0  0
 29  3  1  0  0  0  0
 29  7  1  0  0  0  0
 29 24  1  0  0  0  0
 30  4  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  1  0  0  0  0
 31 13  1  0  0  0  0
 31 16  1  0  0  0  0
 31 17  1  0  0  0  0
 31 19  1  0  0  0  0
 32 25  1  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 11  1  0  0  0  0
 34 18  2  0  0  0  0
 35 20  2  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 26  2  0  0  0  0
 40 28  1  0  0  0  0
 41  8  1  0  0  0  0
 41 12  1  0  0  0  0
 42 13  1  0  0  0  0
 42 20  1  0  0  0  0
 43 15  1  0  0  0  0
 43 27  1  0  0  0  0
 44 19  1  0  0  0  0
 44 27  1  0  0  0  0
 45 24  1  0  0  0  0
 45 26  1  0  0  0  0
 46 25  1  0  0  0  0
 46 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039340

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC234)C2=COC=C2)C11COC(=O)CC1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O14/c1-28(2,40)17-9-18(34)30(4)16(5-7-29(3)24(14-6-8-41-12-14)45-26(39)25-32(29,30)46-25)31(17)13-42-20(35)10-19(31)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38,40H,5,7,9-11,13H2,1-4H3

> <INCHI_KEY>
MUZOGCSYWJPGRB-UHFFFAOYSA-N

> <FORMULA>
C32H42O14

> <MOLECULAR_WEIGHT>
650.6675

> <EXACT_MASS>
650.257456052

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
64.41603764477244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11'-(furan-3-yl)-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecane]-3',6,13'-trione

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.4753480770000023

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194157755816427

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2098469261152

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787505157357666

> <JCHEM_POLAR_SURFACE_AREA>
214.94999999999996

> <JCHEM_REFRACTIVITY>
150.64260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11'-(furan-3-yl)-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecane]-3',6,13'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039340
     RDKit          3D
Ichangin 4-glucoside
 88 94  0  0  0  0  0  0  0  0999 V2000
    1.1763   -4.5965    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -3.3650    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -3.8491   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -3.0653   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -2.3296    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -2.0425    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -1.2517    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -1.6470    1.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    0.0596    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    1.0214    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.0350    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -0.0915   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    1.3062   -1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.5728   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    2.9276   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    1.8510   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    0.7565   -3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    0.2248   -4.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -0.7504   -4.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -0.8106   -3.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    0.0658   -3.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    2.4855   -1.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    1.7749   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742    2.1216   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.6948    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.4258   -0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    0.5085   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -1.0538    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142   -0.4405    2.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -0.1567    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -1.1842    2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -1.3628    3.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -2.0771    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -1.1692    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    0.1018    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    0.4713   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.3985   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.4368    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    1.1112    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199    2.1528    2.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    2.6933   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120    2.9570   -0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216    2.5125   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207    3.7623   -2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    1.8347   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    1.7148   -2.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -4.5453    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -4.7495    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -5.5353    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -3.2125   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -4.7934   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -4.2048   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -3.8613   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -2.8142    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -3.0480    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -1.5558    3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    1.3406    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    1.9330    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    0.4892    3.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    0.9671    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -0.7473   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   -0.3152   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    1.3692   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    1.9810   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    3.0893    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    3.7543   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295    3.0714    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    2.6384   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    0.4586   -4.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382   -1.3820   -5.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253    0.2150   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    0.3718    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -1.0823    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    0.5261    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -2.9966    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   -2.3366    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -1.5752   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -0.2550   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    1.5268    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6591    0.9586    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8619    0.1895    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0063    2.6142    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    3.5885    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    2.2970   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902    1.8184   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    3.7174   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214    2.4605   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    0.8204   -2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.173   5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.397   5.331   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.394  -1.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.412   2.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.220  -0.454   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.361  -3.046   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.807  -1.066   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.056  -4.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.764   4.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.460   1.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.570  -0.664   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.114  -3.332   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.633   0.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.980  -2.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.389   0.866   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.397   1.076   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.987   3.218   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.337   3.524   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.223   2.300   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.283  -0.148   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.623   1.787   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.443   3.316   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.028   3.924   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.157  -0.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.510   2.300   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.097   1.688   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.794   3.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.974   4.366   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.570  -0.148   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.160   1.994   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.810   1.688   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.747   1.382   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.984  -1.272   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.100   4.442   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.519  -1.066   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.038   1.178   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.677   4.237   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.847   5.454   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.139   2.606   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.953   2.988   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.474  -4.732   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.870  -0.760   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.974   1.474   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.940   3.390   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.080   0.158   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.924   2.912   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5    7   16                                                       
CONECT    6    8   14                                                       
CONECT    7    5   29                                                       
CONECT    8    6   41                                                       
CONECT    9   17   18                                                       
CONECT   10   19   20                                                       
CONECT   11   15   33                                                       
CONECT   12   14   41                                                       
CONECT   13   31   42                                                       
CONECT   14    6   12   24                                                  
CONECT   15   11   21   43                                                  
CONECT   16    5   30   31                                                  
CONECT   17    9   28   31                                                  
CONECT   18    9   30   34                                                  
CONECT   19   10   31   44                                                  
CONECT   20   10   35   42                                                  
CONECT   21   15   22   36                                                  
CONECT   22   21   23   37                                                  
CONECT   23   22   27   38                                                  
CONECT   24   14   29   45                                                  
CONECT   25   26   32   46                                                  
CONECT   26   25   39   45                                                  
CONECT   27   23   43   44                                                  
CONECT   28    1    2   17   40                                             
CONECT   29    3    7   24   32                                             
CONECT   30    4   16   18   32                                             
CONECT   31   13   16   17   19                                             
CONECT   32   25   29   30   46                                             
CONECT   33   11                                                            
CONECT   34   18                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   26                                                            
CONECT   40   28                                                            
CONECT   41    8   12                                                       
CONECT   42   13   20                                                       
CONECT   43   15   27                                                       
CONECT   44   19   27                                                       
CONECT   45   24   26                                                       
CONECT   46   25   32                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

COMPND    HMDB0039340
HETATM    1  C1  UNL     1       1.176  -4.596   1.371  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.761  -3.365   0.536  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.179  -3.849  -0.493  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.970  -3.065  -0.158  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.422  -2.330   1.483  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.667  -2.043   2.301  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.581  -1.252   1.451  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.678  -1.647   1.199  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.033   0.060   0.941  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.290   1.021   2.076  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.624  -0.035   0.471  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.667  -0.092  -1.028  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.067   1.306  -1.539  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.469   1.573  -1.040  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.357   2.928  -0.301  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.379   1.851  -2.190  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.807   0.756  -3.040  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.084   0.225  -4.088  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.889  -0.750  -4.633  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.000  -0.811  -3.983  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.993   0.066  -3.031  1.00  0.00           C  
HETATM   22  O4  UNL     1       4.546   2.486  -1.630  1.00  0.00           O  
HETATM   23  C19 UNL     1       5.106   1.775  -0.553  1.00  0.00           C  
HETATM   24  O5  UNL     1       6.274   2.122  -0.232  1.00  0.00           O  
HETATM   25  C20 UNL     1       4.383   0.695   0.159  1.00  0.00           C  
HETATM   26  O6  UNL     1       3.935  -0.426  -0.585  1.00  0.00           O  
HETATM   27  C21 UNL     1       3.004   0.509  -0.174  1.00  0.00           C  
HETATM   28  C22 UNL     1      -0.241  -1.054   1.147  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.614  -0.441   2.520  1.00  0.00           C  
HETATM   30  O7  UNL     1      -1.994  -0.157   2.651  1.00  0.00           O  
HETATM   31  C24 UNL     1      -2.903  -1.184   2.433  1.00  0.00           C  
HETATM   32  O8  UNL     1      -3.954  -1.363   3.106  1.00  0.00           O  
HETATM   33  C25 UNL     1      -2.517  -2.077   1.307  1.00  0.00           C  
HETATM   34  C26 UNL     1      -1.559  -1.169   0.462  1.00  0.00           C  
HETATM   35  O9  UNL     1      -2.155   0.102   0.515  1.00  0.00           O  
HETATM   36  C27 UNL     1      -2.834   0.471  -0.599  1.00  0.00           C  
HETATM   37  O10 UNL     1      -4.211   0.399  -0.198  1.00  0.00           O  
HETATM   38  C28 UNL     1      -4.529   1.437   0.665  1.00  0.00           C  
HETATM   39  C29 UNL     1      -5.870   1.111   1.285  1.00  0.00           C  
HETATM   40  O11 UNL     1      -6.220   2.153   2.173  1.00  0.00           O  
HETATM   41  C30 UNL     1      -4.653   2.693  -0.134  1.00  0.00           C  
HETATM   42  O12 UNL     1      -6.012   2.957  -0.333  1.00  0.00           O  
HETATM   43  C31 UNL     1      -3.922   2.513  -1.424  1.00  0.00           C  
HETATM   44  O13 UNL     1      -3.721   3.762  -2.021  1.00  0.00           O  
HETATM   45  C32 UNL     1      -2.568   1.835  -1.159  1.00  0.00           C  
HETATM   46  O14 UNL     1      -2.000   1.715  -2.429  1.00  0.00           O  
HETATM   47  H1  UNL     1       0.774  -4.545   2.395  1.00  0.00           H  
HETATM   48  H2  UNL     1       2.249  -4.750   1.416  1.00  0.00           H  
HETATM   49  H3  UNL     1       0.747  -5.535   0.943  1.00  0.00           H  
HETATM   50  H4  UNL     1      -0.193  -3.213  -1.429  1.00  0.00           H  
HETATM   51  H5  UNL     1       0.302  -4.793  -0.922  1.00  0.00           H  
HETATM   52  H6  UNL     1      -1.156  -4.205  -0.179  1.00  0.00           H  
HETATM   53  H7  UNL     1       2.109  -3.861  -0.749  1.00  0.00           H  
HETATM   54  H8  UNL     1      -0.245  -2.814   2.278  1.00  0.00           H  
HETATM   55  H9  UNL     1       2.134  -3.048   2.494  1.00  0.00           H  
HETATM   56  H10 UNL     1       1.488  -1.556   3.267  1.00  0.00           H  
HETATM   57  H11 UNL     1       3.377   1.341   2.063  1.00  0.00           H  
HETATM   58  H12 UNL     1       1.705   1.933   2.061  1.00  0.00           H  
HETATM   59  H13 UNL     1       2.239   0.489   3.076  1.00  0.00           H  
HETATM   60  H14 UNL     1       0.148   0.967   0.708  1.00  0.00           H  
HETATM   61  H15 UNL     1       1.451  -0.747  -1.450  1.00  0.00           H  
HETATM   62  H16 UNL     1      -0.253  -0.315  -1.546  1.00  0.00           H  
HETATM   63  H17 UNL     1       0.932   1.369  -2.613  1.00  0.00           H  
HETATM   64  H18 UNL     1       0.325   1.981  -1.069  1.00  0.00           H  
HETATM   65  H19 UNL     1       1.312   3.089   0.033  1.00  0.00           H  
HETATM   66  H20 UNL     1       2.515   3.754  -1.058  1.00  0.00           H  
HETATM   67  H21 UNL     1       3.130   3.071   0.444  1.00  0.00           H  
HETATM   68  H22 UNL     1       2.864   2.638  -2.857  1.00  0.00           H  
HETATM   69  H23 UNL     1       2.101   0.459  -4.469  1.00  0.00           H  
HETATM   70  H24 UNL     1       3.638  -1.382  -5.484  1.00  0.00           H  
HETATM   71  H25 UNL     1       5.825   0.215  -2.335  1.00  0.00           H  
HETATM   72  H26 UNL     1       4.884   0.372   1.092  1.00  0.00           H  
HETATM   73  H27 UNL     1      -0.372  -1.082   3.362  1.00  0.00           H  
HETATM   74  H28 UNL     1      -0.116   0.526   2.687  1.00  0.00           H  
HETATM   75  H29 UNL     1      -2.064  -2.997   1.615  1.00  0.00           H  
HETATM   76  H30 UNL     1      -3.387  -2.337   0.670  1.00  0.00           H  
HETATM   77  H31 UNL     1      -1.647  -1.575  -0.515  1.00  0.00           H  
HETATM   78  H32 UNL     1      -2.806  -0.255  -1.436  1.00  0.00           H  
HETATM   79  H33 UNL     1      -3.817   1.527   1.513  1.00  0.00           H  
HETATM   80  H34 UNL     1      -6.659   0.959   0.519  1.00  0.00           H  
HETATM   81  H35 UNL     1      -5.862   0.190   1.899  1.00  0.00           H  
HETATM   82  H36 UNL     1      -7.006   2.614   1.783  1.00  0.00           H  
HETATM   83  H37 UNL     1      -4.249   3.589   0.399  1.00  0.00           H  
HETATM   84  H38 UNL     1      -6.377   2.297  -0.996  1.00  0.00           H  
HETATM   85  H39 UNL     1      -4.490   1.818  -2.075  1.00  0.00           H  
HETATM   86  H40 UNL     1      -3.916   3.717  -2.980  1.00  0.00           H  
HETATM   87  H41 UNL     1      -1.921   2.460  -0.552  1.00  0.00           H  
HETATM   88  H42 UNL     1      -2.220   0.820  -2.784  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    4    5
CONECT    3   50   51   52
CONECT    4   53
CONECT    5    6   28   54
CONECT    6    7   55   56
CONECT    7    8    8    9
CONECT    9   10   11   27
CONECT   10   57   58   59
CONECT   11   12   28   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   16   27
CONECT   15   65   66   67
CONECT   16   17   22   68
CONECT   17   18   21   21
CONECT   18   19   19   69
CONECT   19   20   70
CONECT   20   21
CONECT   21   71
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   27   72
CONECT   26   27
CONECT   28   29   34
CONECT   29   30   73   74
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   75   76
CONECT   34   35   77
CONECT   35   36
CONECT   36   37   45   78
CONECT   37   38
CONECT   38   39   41   79
CONECT   39   40   80   81
CONECT   40   82
CONECT   41   42   43   83
CONECT   42   84
CONECT   43   44   45   85
CONECT   44   86
CONECT   45   46   87
CONECT   46   88
END

HMDB0039340
     RDKit          3D
Ichangin 4-glucoside
 88 94  0  0  0  0  0  0  0  0999 V2000
    1.1763   -4.5965    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -3.3650    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -3.8491   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -3.0653   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -2.3296    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -2.0425    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -1.2517    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -1.6470    1.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    0.0596    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    1.0214    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.0350    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -0.0915   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    1.3062   -1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.5728   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    2.9276   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    1.8510   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    0.7565   -3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    0.2248   -4.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -0.7504   -4.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -0.8106   -3.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    0.0658   -3.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    2.4855   -1.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    1.7749   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742    2.1216   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.6948    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.4258   -0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    0.5085   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -1.0538    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142   -0.4405    2.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -0.1567    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -1.1842    2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -1.3628    3.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -2.0771    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -1.1692    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    0.1018    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    0.4713   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.3985   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.4368    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    1.1112    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199    2.1528    2.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    2.6933   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120    2.9570   -0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216    2.5125   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207    3.7623   -2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    1.8347   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    1.7148   -2.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -4.5453    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -4.7495    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -5.5353    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -3.2125   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -4.7934   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -4.2048   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -3.8613   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -2.8142    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -3.0480    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -1.5558    3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    1.3406    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    1.9330    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    0.4892    3.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    0.9671    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -0.7473   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   -0.3152   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    1.3692   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    1.9810   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    3.0893    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    3.7543   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295    3.0714    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    2.6384   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    0.4586   -4.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382   -1.3820   -5.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253    0.2150   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    0.3718    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -1.0823    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    0.5261    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -2.9966    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   -2.3366    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -1.5752   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -0.2550   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    1.5268    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6591    0.9586    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8619    0.1895    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0063    2.6142    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    3.5885    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    2.2970   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902    1.8184   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    3.7174   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214    2.4605   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    0.8204   -2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
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 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
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 18 19  2  0
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 16 22  1  0
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 23 25  1  0
 25 26  1  0
 26 27  1  0
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 28  5  1  0
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 34 28  1  0
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 21 17  2  0
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  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
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  5 54  1  0
  6 55  1  0
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 46 88  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₄

Average Molecular Weight

650.6675

Monoisotopic Molecular Weight

650.257456052

IUPAC Name

11'-(furan-3-yl)-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecane]-3',6,13'-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC234)C2=COC=C2)C11COC(=O)CC1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H42O14/c1-28(2,40)17-9-18(34)30(4)16(5-7-29(3)24(14-6-8-41-12-14)45-26(39)25-32(29,30)46-25)31(17)13-42-20(35)10-19(31)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38,40H,5,7,9-11,13H2,1-4H3

InChI Key

MUZOGCSYWJPGRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Terpene lactone
Sesquiterpenoid
Naphthopyran
Glycosyl compound
O-glycosyl compound
Naphthalene
Delta valerolactone
Dioxepane
Delta_valerolactone
1,4-dioxepane
Dicarboxylic acid or derivatives
Pyran
Oxane
Monosaccharide
Tertiary alcohol
Heteroaromatic compound
Furan
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Polyol
Ether
Oxirane
Acetal
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Organic oxygen compound
Primary alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039340)

Source

Endogenous

Endogenous (HMDB: HMDB0039340)

Plant

Plant (HMDB: HMDB0039340)

Animal

Animal (HMDB: HMDB0039340)

Exogenous

Food

Food (HMDB: HMDB0039340)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0039340)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039340)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039340)

Lipid metabolism pathway (HMDB: HMDB0039340)

Cellular process

Cell signaling (HMDB: HMDB0039340)

Biochemical process

Lipid transport (HMDB: HMDB0039340)

Role

Biological role

Energy source (HMDB: HMDB0039340)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039340)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	268 - 270 °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	2 g/L	ALOGPS
logP	0.52	ALOGPS
logP	-0.48	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	214.95 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	150.64 m³·mol⁻¹	ChemAxon
Polarizability	64.42 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	243.755	31661259
DarkChem	[M-H]-	231.986	31661259
DeepCCS	[M-2H]-	272.059	30932474
DeepCCS	[M+Na]+	246.44	30932474
AllCCS	[M+H]+	238.7	32859911
AllCCS	[M+H-H2O]+	237.9	32859911
AllCCS	[M+NH4]+	239.4	32859911
AllCCS	[M+Na]+	239.6	32859911
AllCCS	[M-H]-	235.8	32859911
AllCCS	[M+Na-2H]-	238.8	32859911
AllCCS	[M+HCOO]-	242.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ichangin 4-glucoside,1TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O)C1O	5157.0	Semi standard non polar	33892256
Ichangin 4-glucoside,1TMS,isomer #2	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5129.3	Semi standard non polar	33892256
Ichangin 4-glucoside,1TMS,isomer #3	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5110.6	Semi standard non polar	33892256
Ichangin 4-glucoside,1TMS,isomer #4	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5084.6	Semi standard non polar	33892256
Ichangin 4-glucoside,1TMS,isomer #5	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	5065.1	Semi standard non polar	33892256
Ichangin 4-glucoside,1TMS,isomer #6	CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O)C1O	4963.0	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5050.7	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #10	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4975.3	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #11	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4976.2	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #12	CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4835.9	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #13	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4980.4	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #14	CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4787.1	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #15	CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4804.9	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #2	CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5037.9	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #3	CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5000.3	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #4	CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4990.4	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #5	CC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O)C1O	4885.3	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #6	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5008.9	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #7	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4976.8	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #8	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4974.1	Semi standard non polar	33892256
Ichangin 4-glucoside,2TMS,isomer #9	CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4834.9	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4910.2	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #10	CC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4703.4	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #11	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4876.8	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #12	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4863.8	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #13	CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4701.8	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #14	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4872.3	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #15	CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4654.7	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #16	CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4669.8	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #17	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4885.0	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #18	CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4676.5	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #19	CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4689.4	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #2	CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4877.2	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #20	CC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4684.9	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #3	CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4872.3	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #4	CC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4738.0	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #5	CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4874.5	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #6	CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4872.5	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #7	CC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4749.4	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #8	CC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4876.2	Semi standard non polar	33892256
Ichangin 4-glucoside,3TMS,isomer #9	CC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4697.3	Semi standard non polar	33892256
Ichangin 4-glucoside,1TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O)C1O	5363.5	Semi standard non polar	33892256
Ichangin 4-glucoside,1TBDMS,isomer #2	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5298.5	Semi standard non polar	33892256
Ichangin 4-glucoside,1TBDMS,isomer #3	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5327.5	Semi standard non polar	33892256
Ichangin 4-glucoside,1TBDMS,isomer #4	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5306.2	Semi standard non polar	33892256
Ichangin 4-glucoside,1TBDMS,isomer #5	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5284.3	Semi standard non polar	33892256
Ichangin 4-glucoside,1TBDMS,isomer #6	CC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O)C1O	5179.9	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5439.1	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #10	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5383.2	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #11	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5378.6	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #12	CC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5245.6	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #13	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5384.8	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #14	CC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5206.1	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #15	CC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5202.7	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #2	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5468.8	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #3	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5450.9	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #4	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5412.4	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #5	CC(C)(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO)C(O)C(O)C1O	5322.7	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #6	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5370.6	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #7	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5358.6	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #8	CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5337.7	Semi standard non polar	33892256
Ichangin 4-glucoside,2TBDMS,isomer #9	CC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C(CCC3(C)C(C4=COC=C4)OC(=O)C4OC432)C12COC(=O)CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5216.1	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 - Ichangin 4-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bu9-9464137000-826f1d42fd412ce472be	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangin 4-glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	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 - Ichangin 4-glucoside 10V, Positive-QTOF	splash10-0ff9-0001917000-cf0c725046589a7be2b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangin 4-glucoside 20V, Positive-QTOF	splash10-00di-0001901000-cb397047532dec65530a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangin 4-glucoside 40V, Positive-QTOF	splash10-00di-3223900000-bd93f26c65cc9dd62f8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangin 4-glucoside 10V, Negative-QTOF	splash10-0aos-0101729000-fff36074f9c90956350e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangin 4-glucoside 20V, Negative-QTOF	splash10-00ll-2100912000-3a2f23227654018abc87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangin 4-glucoside 40V, Negative-QTOF	splash10-0006-2001900000-0d0dafda3a7e6f6a99c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangin 4-glucoside 10V, Positive-QTOF	splash10-0ul9-0000609000-e243dbf4ac17c5fbcf9b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangin 4-glucoside 20V, Positive-QTOF	splash10-0zgi-0000129000-1d581b03c76798ccf7e0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangin 4-glucoside 40V, Positive-QTOF	splash10-0a6r-7310092000-db83a6666f90579ab69d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangin 4-glucoside 10V, Negative-QTOF	splash10-0002-0000009000-684d4385f7cff9d4005e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangin 4-glucoside 20V, Negative-QTOF	splash10-052b-2000129000-4cba98c2963d33e05e0f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangin 4-glucoside 40V, Negative-QTOF	splash10-092l-5000901000-eaf613366a4c3557467e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	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
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018895

KNApSAcK ID

Not Available

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

131752610

PDB ID

Not Available

ChEBI ID

168813

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ichangin 4-glucoside (HMDB0039340)

MOL for HMDB0039340 (Ichangin 4-glucoside)

3D MOL for HMDB0039340 (Ichangin 4-glucoside)

3D SDF for HMDB0039340 (Ichangin 4-glucoside)

3D-SDF for HMDB0039340 (Ichangin 4-glucoside)

PDB for HMDB0039340 (Ichangin 4-glucoside)

3D PDB for HMDB0039340 (Ichangin 4-glucoside)

SMILES for HMDB0039340 (Ichangin 4-glucoside)

INCHI for HMDB0039340 (Ichangin 4-glucoside)

Structure for HMDB0039340 (Ichangin 4-glucoside)

3D Structure for HMDB0039340 (Ichangin 4-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra