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Showing metabocard for Abscisic alcohol 11-glucoside (HMDB0039636)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:09:50 UTC
Update Date2022-03-07 02:56:17 UTC
HMDB IDHMDB0039636
Secondary Accession Numbers
  • HMDB39636
Metabolite Identification
Common NameAbscisic alcohol 11-glucoside
DescriptionAbscisic alcohol 11-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 small amount of articles have been published on Abscisic alcohol 11-glucoside.
Structure
Data?1563863412
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039636 (Abscisic alcohol 11-glucoside)


  Mrv0541 05061311172D          

 29 30  0  0  0  0            999 V2000
    1.7973    9.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    6.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    7.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    8.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   10.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   10.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   14.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    9.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   13.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   13.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   12.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   11.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   12.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   14.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   13.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   12.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   11.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    7.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   11.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   12.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039636 (Abscisic alcohol 11-glucoside)

HMDB0039636
     RDKit          3D
Abscisic alcohol 11-glucoside
 61 62  0  0  0  0  0  0  0  0999 V2000
   -3.8774   -1.2781   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497   -0.7530   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0526   -0.9677   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8543   -0.4240    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9084   -1.0030    0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378    0.8414    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    1.2585    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035    2.0091   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946    2.2274    1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281    0.0215    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -0.7020    1.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    0.3161    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.6896    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -0.5979    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    0.6508   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730   -1.6756    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -1.7191    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.5555    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -0.7428    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    0.1199    0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -0.1449    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    1.1579    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518    2.0418    0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770   -0.9474    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6522   -0.6161    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -0.6227   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    0.5353   -1.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -0.5001   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488   -1.4773   -2.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -0.6096   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -2.2928   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -1.3520   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452   -1.5253   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4035    0.6353    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1877    1.6343    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3859    2.7122   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428    2.5938   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516    1.2969   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    2.9466    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299    2.8046    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    1.6579    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -0.3821    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.2810    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -1.6768    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    0.9730    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    0.6100   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    1.4845   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -2.5917    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -2.0930    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -2.5542   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -1.7971    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -0.7390    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814    0.9967    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    1.6221    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741    2.9657    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -2.0113    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440   -1.1257   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692   -1.4669   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.8787   -2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.5226   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -1.1615   -3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 10  2  1  0
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
M  END
Download

3D SDF for HMDB0039636 (Abscisic alcohol 11-glucoside)


  Mrv0541 05061311172D          

 29 30  0  0  0  0            999 V2000
    1.7973    9.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    6.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    7.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    8.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   10.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   10.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   14.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    9.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   13.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   13.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   12.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   11.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   12.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   14.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    4.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   13.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   12.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   11.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    7.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   11.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   12.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  1  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039636

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(=C/COC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+

> <INCHI_KEY>
PMGQCIZHFNQTAO-YTEPGLGFSA-N

> <FORMULA>
C21H32O8

> <MOLECULAR_WEIGHT>
412.474

> <EXACT_MASS>
412.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
44.08987568950298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}penta-1,3-dien-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.0021653096666673644

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015858049791383

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.18351465817862

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835511399256

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
107.52229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}penta-1,3-dien-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039636 (Abscisic alcohol 11-glucoside)

HMDB0039636
     RDKit          3D
Abscisic alcohol 11-glucoside
 61 62  0  0  0  0  0  0  0  0999 V2000
   -3.8774   -1.2781   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497   -0.7530   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0526   -0.9677   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8543   -0.4240    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9084   -1.0030    0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4378    0.8414    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    1.2585    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035    2.0091   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946    2.2274    1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281    0.0215    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -0.7020    1.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    0.3161    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.6896    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -0.5979    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    0.6508   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730   -1.6756    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -1.7191    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.5555    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -0.7428    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    0.1199    0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -0.1449    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    1.1579    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518    2.0418    0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770   -0.9474    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6522   -0.6161    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -0.6227   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    0.5353   -1.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -0.5001   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488   -1.4773   -2.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -0.6096   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -2.2928   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -1.3520   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452   -1.5253   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4035    0.6353    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1877    1.6343    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3859    2.7122   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428    2.5938   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516    1.2969   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    2.9466    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299    2.8046    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    1.6579    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -0.3821    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.2810    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -1.6768    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    0.9730    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    0.6100   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    1.4845   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -2.5917    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -2.0930    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -2.5542   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -1.7971    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -0.7390    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4814    0.9967    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    1.6221    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741    2.9657    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -2.0113    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440   -1.1257   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692   -1.4669   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.8787   -2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.5226   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -1.1615   -3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 10  2  1  0
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
M  END
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PDB for HMDB0039636 (Abscisic alcohol 11-glucoside)

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       3.355  17.039   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.992  13.500   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.474  12.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.464  14.177   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.862  16.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.398  18.753   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  14.679   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.408  19.933   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.658  11.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.991  11.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.009  26.634   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.872  17.306   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.658  12.730   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.325  10.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.482  25.187   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.965  24.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.439  23.472   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.429  22.292   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.945  22.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.991  12.730   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.325  13.500   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.019  27.814   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.325   8.880   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.976  26.099   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.078  23.205   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.902  20.845   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.315  14.679   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.935  21.380   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.472  24.007   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   21                                                       
CONECT    8    6   28                                                       
CONECT    9   13   14                                                       
CONECT   10   14   20                                                       
CONECT   11   15   22                                                       
CONECT   12    1    5    6                                                  
CONECT   13    2    9   21                                                  
CONECT   14    9   10   23                                                  
CONECT   15   11   16   29                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   28   29                                                  
CONECT   20    3    4   10   21                                             
CONECT   21    7   13   20   27                                             
CONECT   22   11                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   21                                                            
CONECT   28    8   19                                                       
CONECT   29   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END
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3D PDB for HMDB0039636 (Abscisic alcohol 11-glucoside)

COMPND    HMDB0039636
HETATM    1  C1  UNL     1      -3.877  -1.278  -1.744  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.750  -0.753  -0.665  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.053  -0.968  -0.703  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.854  -0.424   0.389  1.00  0.00           C  
HETATM    5  O1  UNL     1      -7.908  -1.003   0.782  1.00  0.00           O  
HETATM    6  C5  UNL     1      -6.438   0.841   1.070  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.047   1.258   0.638  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.203   2.009  -0.675  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.495   2.227   1.651  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.228   0.022   0.491  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.336  -0.702   1.689  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.776   0.316   0.305  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.947  -0.690   0.482  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.485  -0.598   0.345  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.189   0.651  -0.007  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.273  -1.676   0.544  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.745  -1.719   0.439  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.364  -0.556   0.111  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.732  -0.743   0.048  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.309   0.120   0.971  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.655  -0.145   1.175  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.371   1.158   1.423  1.00  0.00           C  
HETATM   23  O5  UNL     1       6.252   2.042   0.351  1.00  0.00           O  
HETATM   24  C19 UNL     1       6.277  -0.947   0.075  1.00  0.00           C  
HETATM   25  O6  UNL     1       7.652  -0.616   0.063  1.00  0.00           O  
HETATM   26  C20 UNL     1       5.755  -0.623  -1.293  1.00  0.00           C  
HETATM   27  O7  UNL     1       6.348   0.535  -1.807  1.00  0.00           O  
HETATM   28  C21 UNL     1       4.257  -0.500  -1.362  1.00  0.00           C  
HETATM   29  O8  UNL     1       3.749  -1.477  -2.186  1.00  0.00           O  
HETATM   30  H1  UNL     1      -3.018  -0.610  -1.939  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.486  -2.293  -1.509  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.465  -1.352  -2.676  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.545  -1.525  -1.503  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.404   0.635   2.169  1.00  0.00           H  
HETATM   35  H6  UNL     1      -7.188   1.634   0.836  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.386   2.712  -0.863  1.00  0.00           H  
HETATM   37  H8  UNL     1      -6.143   2.594  -0.596  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.352   1.297  -1.533  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.778   2.947   1.199  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.330   2.805   2.091  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.020   1.658   2.457  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.628  -0.382   2.301  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.426   1.281   0.045  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.365  -1.677   0.753  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.840   0.973   0.849  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.732   0.610  -0.977  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.530   1.485  -0.124  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.291  -2.592   0.808  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.179  -2.093   1.407  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.977  -2.554  -0.286  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.953  -1.797   0.279  1.00  0.00           H  
HETATM   52  H23 UNL     1       5.729  -0.739   2.110  1.00  0.00           H  
HETATM   53  H24 UNL     1       7.481   0.997   1.546  1.00  0.00           H  
HETATM   54  H25 UNL     1       6.047   1.622   2.374  1.00  0.00           H  
HETATM   55  H26 UNL     1       6.374   2.966   0.735  1.00  0.00           H  
HETATM   56  H27 UNL     1       6.226  -2.011   0.315  1.00  0.00           H  
HETATM   57  H28 UNL     1       8.144  -1.126  -0.600  1.00  0.00           H  
HETATM   58  H29 UNL     1       6.069  -1.467  -1.952  1.00  0.00           H  
HETATM   59  H30 UNL     1       5.716   0.879  -2.504  1.00  0.00           H  
HETATM   60  H31 UNL     1       3.939   0.523  -1.691  1.00  0.00           H  
HETATM   61  H32 UNL     1       3.416  -1.161  -3.044  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   10
CONECT    3    4   33
CONECT    4    5    5    6
CONECT    6    7   34   35
CONECT    7    8    9   10
CONECT    8   36   37   38
CONECT    9   39   40   41
CONECT   10   11   12
CONECT   11   42
CONECT   12   13   13   43
CONECT   13   14   44
CONECT   14   15   16   16
CONECT   15   45   46   47
CONECT   16   17   48
CONECT   17   18   49   50
CONECT   18   19
CONECT   19   20   28   51
CONECT   20   21
CONECT   21   22   24   52
CONECT   22   23   53   54
CONECT   23   55
CONECT   24   25   26   56
CONECT   25   57
CONECT   26   27   28   58
CONECT   27   59
CONECT   28   29   60
CONECT   29   61
END
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SMILES for HMDB0039636 (Abscisic alcohol 11-glucoside)

C\C(=C/COC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C
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INCHI for HMDB0039636 (Abscisic alcohol 11-glucoside)

InChI=1S/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC21H32O8
Average Molecular Weight412.474
Monoisotopic Molecular Weight412.209718
IUPAC Name4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}penta-1,3-dien-1-yl]cyclohex-2-en-1-one
Traditional Name4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}penta-1,3-dien-1-yl]cyclohex-2-en-1-one
CAS Registry Number145153-00-0
SMILES
C\C(=C/COC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C
InChI Identifier
InChI=1S/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+
InChI KeyPMGQCIZHFNQTAO-YTEPGLGFSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTerpene glycosides
Alternative Parents
Substituents
  • Terpene glycoside
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Cyclofarsesane sesquiterpenoid
  • Sesquiterpenoid
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Cyclohexenone
  • Fatty acyl
  • Monosaccharide
  • Oxane
  • Tertiary alcohol
  • Ketone
  • Cyclic ketone
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1482 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.04 g/LALOGPS
logP0.13ALOGPS
logP0.0022ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)12.18ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity107.52 m³·mol⁻¹ChemAxon
Polarizability44.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+196.45531661259
DarkChem[M-H]-194.35731661259
DeepCCS[M+H]+208.75830932474
DeepCCS[M-H]-206.430932474
DeepCCS[M-2H]-239.99630932474
DeepCCS[M+Na]+215.46430932474
AllCCS[M+H]+201.932859911
AllCCS[M+H-H2O]+199.532859911
AllCCS[M+NH4]+204.232859911
AllCCS[M+Na]+204.832859911
AllCCS[M-H]-197.232859911
AllCCS[M+Na-2H]-198.432859911
AllCCS[M+HCOO]-199.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Abscisic alcohol 11-glucosideC\C(=C/COC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C4795.9Standard polar33892256
Abscisic alcohol 11-glucosideC\C(=C/COC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C3120.8Standard non polar33892256
Abscisic alcohol 11-glucosideC\C(=C/COC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C3388.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Abscisic alcohol 11-glucoside,1TMS,isomer #1CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3406.3Semi standard non polar33892256
Abscisic alcohol 11-glucoside,1TMS,isomer #2CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3391.3Semi standard non polar33892256
Abscisic alcohol 11-glucoside,1TMS,isomer #3CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3380.7Semi standard non polar33892256
Abscisic alcohol 11-glucoside,1TMS,isomer #4CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3382.9Semi standard non polar33892256
Abscisic alcohol 11-glucoside,1TMS,isomer #5CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C3470.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,1TMS,isomer #6CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O3386.1Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #1CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C3441.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #10CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C3401.7Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #11CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3367.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #12CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3292.1Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #13CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C3421.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #14CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3313.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #15CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C3396.8Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #2CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3383.1Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #3CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3359.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #4CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3374.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #5CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3326.9Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #6CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C3428.7Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #7CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3349.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #8CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3349.9Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TMS,isomer #9CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3315.4Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #1CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C3383.3Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #10CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3263.1Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #11CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C3366.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #12CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C3366.3Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #13CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C3305.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #14CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3330.1Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #15CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3228.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #16CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3240.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #17CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C3384.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #18CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C3271.3Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #19CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3243.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #2CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C3352.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #20CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C3305.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #3CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C3376.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #4CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C3300.3Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #5CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3332.8Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #6CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3352.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #7CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3266.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #8CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3338.3Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TMS,isomer #9CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3228.4Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #1CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C3355.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #10CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3222.8Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #11CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C3340.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #12CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C3226.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #13CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C3247.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #14CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3209.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #15CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C3229.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #2CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C3372.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #3CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C3259.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #4CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C3357.1Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #5CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C3220.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #6CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C3250.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #7CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3347.1Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #8CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3217.7Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TMS,isomer #9CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3251.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,5TMS,isomer #1CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C3331.4Semi standard non polar33892256
Abscisic alcohol 11-glucoside,5TMS,isomer #2CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C3229.7Semi standard non polar33892256
Abscisic alcohol 11-glucoside,5TMS,isomer #3CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C3250.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,5TMS,isomer #4CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C3222.1Semi standard non polar33892256
Abscisic alcohol 11-glucoside,5TMS,isomer #5CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3227.9Semi standard non polar33892256
Abscisic alcohol 11-glucoside,5TMS,isomer #6CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C3202.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,6TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C3241.4Semi standard non polar33892256
Abscisic alcohol 11-glucoside,6TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C3283.7Standard non polar33892256
Abscisic alcohol 11-glucoside,1TBDMS,isomer #1CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3646.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,1TBDMS,isomer #2CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3646.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,1TBDMS,isomer #3CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3625.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,1TBDMS,isomer #4CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3633.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,1TBDMS,isomer #5CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C3696.7Semi standard non polar33892256
Abscisic alcohol 11-glucoside,1TBDMS,isomer #6CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O3616.3Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #1CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C3873.9Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #10CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3854.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #11CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3820.1Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #12CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3725.4Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #13CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3878.3Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #14CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3751.3Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #15CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C3847.9Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #2CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3844.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #3CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3823.1Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #4CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3833.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #5CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3758.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #6CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C3884.9Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #7CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3807.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #8CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3812.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,2TBDMS,isomer #9CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3760.1Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #1CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C4076.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #10CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3898.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #11CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C4043.4Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #12CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4047.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #13CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C3988.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #14CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)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)C3996.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #15CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3879.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #16CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3888.7Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #17CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4053.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #18CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3961.4Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #19CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3891.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #2CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C4048.1Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #20CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3985.2Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #3CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4066.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #4CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C3972.7Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #5CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[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)C1O4027.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #6CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[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)C4042.3Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #7CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3906.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #8CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[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)C4032.8Semi standard non polar33892256
Abscisic alcohol 11-glucoside,3TBDMS,isomer #9CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3877.7Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #1CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[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)O[Si](C)(C)C(C)(C)C4230.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #10CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[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)C4042.4Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #11CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)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)O[Si](C)(C)C(C)(C)C4210.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #12CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C4093.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #13CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4090.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #14CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO)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)C4017.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #15CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4088.8Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #2CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[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)O[Si](C)(C)C(C)(C)C4244.7Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #3CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C4110.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #4CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[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)O[Si](C)(C)C(C)(C)C4228.9Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #5CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C4080.6Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #6CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4093.5Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #7CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[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[Si](C)(C)C(C)(C)C4213.0Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #8CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[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)C1O4043.1Semi standard non polar33892256
Abscisic alcohol 11-glucoside,4TBDMS,isomer #9CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/COC1OC(CO[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)C4068.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Abscisic alcohol 11-glucoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0r7v-6409000000-578b98942b6760f14b842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Abscisic alcohol 11-glucoside GC-MS (3 TMS) - 70eV, Positivesplash10-08fr-3343119000-3a1dfbb4e29c52a458772017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Abscisic alcohol 11-glucoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abscisic alcohol 11-glucoside 10V, Positive-QTOFsplash10-01ot-1296400000-ccf4087d76c4ecc7bc1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abscisic alcohol 11-glucoside 20V, Positive-QTOFsplash10-0f89-3391000000-1ee3d6761ce5ffcf21e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abscisic alcohol 11-glucoside 40V, Positive-QTOFsplash10-0apl-9220000000-ebeaad33ed7c6a2298002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abscisic alcohol 11-glucoside 10V, Negative-QTOFsplash10-03di-4753900000-94787d81407d4e7135862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abscisic alcohol 11-glucoside 20V, Negative-QTOFsplash10-03di-4932100000-c34849d0e359c576fbf92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abscisic alcohol 11-glucoside 40V, Negative-QTOFsplash10-0a4m-9320000000-af8fb2715fca8803d5b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abscisic alcohol 11-glucoside 10V, Positive-QTOFsplash10-0002-0029000000-26ea0b14d403fb794a142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abscisic alcohol 11-glucoside 20V, Positive-QTOFsplash10-001j-3397000000-17d571760482897d820d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abscisic alcohol 11-glucoside 40V, Positive-QTOFsplash10-07c6-9061000000-4e9d92b0f4c5f3862be92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abscisic alcohol 11-glucoside 10V, Negative-QTOFsplash10-03di-0100900000-fe3d10512db7ec7de4702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abscisic alcohol 11-glucoside 20V, Negative-QTOFsplash10-0w29-6945500000-2b8541c447a6393ed8f12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Abscisic alcohol 11-glucoside 40V, Negative-QTOFsplash10-05tf-9174100000-d1f0690fd5891d4e6e352021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019264
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752697
PDB IDNot Available
ChEBI ID168154
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1878981
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.