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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:57:00 UTC

Update Date

2022-03-07 02:53:38 UTC

HMDB ID

HMDB0033236

Secondary Accession Numbers

HMDB33236

Metabolite Identification

Common Name

cis-10-Hydroxylinalyl oxide 7-glucoside

Description

cis-10-Hydroxylinalyl oxide 7-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. cis-10-Hydroxylinalyl oxide 7-glucoside has been detected, but not quantified in, herbs and spices. This could make cis-10-hydroxylinalyl oxide 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on cis-10-Hydroxylinalyl oxide 7-glucoside.

Structure

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

HMDB0033236
     RDKit          3D
cis-10-Hydroxylinalyl oxide 7-glucoside
 52 53  0  0  0  0  0  0  0  0999 V2000
   -5.4599    1.8450    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219    0.9372    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    0.4107    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893   -0.2450   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.7939   -1.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.5465   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    1.3530   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    0.1233    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -0.8076    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -1.4812   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.8656    1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -0.1689    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -0.9221    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -0.3671   -0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    0.7971   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996    1.7277   -1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    2.8826   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326    0.3935    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    1.4040    0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.8609    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -1.9794    0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.9236    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -2.0930    2.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -0.4976    0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6499    2.1759    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255    2.2453    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.5902    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -0.9862   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    0.5327   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382   -1.7736   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    2.5467   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637    1.4913   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    1.2964   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    2.2678    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.4390    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -2.3890   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -0.8386   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -1.8577   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -2.1795    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -2.7825    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.4723    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -1.9807   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    1.2931    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.2682   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    1.9938   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    3.0808   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    0.1258   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    1.0096    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -0.8816    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -2.7696    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.0273    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -2.8329    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  8 24  1  0
 24  3  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
M  END

  Mrv0541 02241209462D          

 24 25  0  0  0  0            999 V2000
    1.3476    0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093   -0.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    0.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    0.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -1.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -0.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    1.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033236

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)(O1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-4-16(8-18)6-5-10(23-16)15(2,3)24-14-13(21)12(20)11(19)9(7-17)22-14/h4,9-14,17-21H,1,5-8H2,2-3H3

> <INCHI_KEY>
QSBRHMSGMHEVKB-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.687368223499355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[5-ethenyl-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.1489883979999997

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.171684504362737

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206724535525094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836827574

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
83.00109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[5-ethenyl-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033236
     RDKit          3D
cis-10-Hydroxylinalyl oxide 7-glucoside
 52 53  0  0  0  0  0  0  0  0999 V2000
   -5.4599    1.8450    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219    0.9372    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    0.4107    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893   -0.2450   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.7939   -1.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.5465   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    1.3530   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    0.1233    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -0.8076    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -1.4812   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.8656    1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -0.1689    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -0.9221    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -0.3671   -0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    0.7971   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996    1.7277   -1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    2.8826   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326    0.3935    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    1.4040    0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.8609    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -1.9794    0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.9236    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -2.0930    2.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -0.4976    0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6499    2.1759    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255    2.2453    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.5902    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -0.9862   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    0.5327   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382   -1.7736   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    2.5467   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637    1.4913   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    1.2964   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    2.2678    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.4390    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -2.3890   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -0.8386   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -1.8577   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -2.1795    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -2.7825    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.4723    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -1.9807   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    1.2931    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.2682   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    1.9938   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    3.0808   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    0.1258   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    1.0096    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -0.8816    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -2.7696    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.0273    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -2.8329    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  8 24  1  0
 24  3  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.516   1.206   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.747   0.282   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.005   1.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.548   2.676   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.006   2.676   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.177   0.208   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.177  -1.332   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.434   1.778   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.434   3.318   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.045   0.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.086   1.791   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.707  -0.754   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.453   0.393   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.949   0.023   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.027   1.126   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.522   0.744   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.941  -0.742   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.866  -1.847   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.372  -1.470   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.300  -2.573   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.286  -3.328   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.434  -1.121   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.598   1.845   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.182   3.328   0.000  0.00  0.00           O+0
CONECT    1    2    5   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6    8                                             
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    3    7                                                       
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8                                                            
CONECT   10    1   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0033236
HETATM    1  C1  UNL     1      -5.460   1.845   1.164  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.522   0.937   1.373  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.766   0.411   0.198  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.789  -0.245  -0.720  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.206  -0.794  -1.849  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.069   1.546  -0.453  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.618   1.353  -0.114  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.608   0.123   0.712  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.449  -0.808   0.413  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.707  -1.481  -0.900  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.489  -1.866   1.499  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.766  -0.169   0.493  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.865  -0.922   0.241  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.513  -0.367  -0.874  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.150   0.797  -0.508  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.400   1.728  -1.672  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.044   2.883  -1.232  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.533   0.394   0.017  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.114   1.404   0.751  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.301  -0.861   0.831  1.00  0.00           C  
HETATM   21  O6  UNL     1       4.513  -1.979   0.046  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.884  -0.924   1.364  1.00  0.00           C  
HETATM   23  O7  UNL     1       2.817  -2.093   2.123  1.00  0.00           O  
HETATM   24  O8  UNL     1      -2.820  -0.498   0.636  1.00  0.00           O  
HETATM   25  H1  UNL     1      -5.650   2.176   0.156  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.026   2.245   2.004  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.316   0.590   2.388  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.336  -0.986  -0.108  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.499   0.533  -1.044  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.438  -1.774  -1.846  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.456   2.547  -0.131  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.264   1.491  -1.550  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.057   1.296  -1.060  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.285   2.268   0.438  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.464   0.439   1.785  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.073  -2.389  -1.053  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.559  -0.839  -1.774  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.755  -1.858  -0.878  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.571  -2.179   1.570  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.059  -2.783   1.220  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.167  -1.472   2.473  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.669  -1.981  -0.006  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.551   1.293   0.267  1.00  0.00           H  
HETATM   44  H20 UNL     1       4.068   1.268  -2.429  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.458   1.994  -2.211  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.844   3.081  -0.283  1.00  0.00           H  
HETATM   47  H23 UNL     1       5.137   0.126  -0.879  1.00  0.00           H  
HETATM   48  H24 UNL     1       5.467   1.010   1.594  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.970  -0.882   1.710  1.00  0.00           H  
HETATM   50  H26 UNL     1       4.221  -2.770   0.580  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.646  -0.027   1.994  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.427  -2.833   1.605  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   27
CONECT    3    4    6   24
CONECT    4    5   28   29
CONECT    5   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   24   35
CONECT    9   10   11   12
CONECT   10   36   37   38
CONECT   11   39   40   41
CONECT   12   13
CONECT   13   14   22   42
CONECT   14   15
CONECT   15   16   18   43
CONECT   16   17   44   45
CONECT   17   46
CONECT   18   19   20   47
CONECT   19   48
CONECT   20   21   22   49
CONECT   21   50
CONECT   22   23   51
CONECT   23   52
END

HMDB0033236
     RDKit          3D
cis-10-Hydroxylinalyl oxide 7-glucoside
 52 53  0  0  0  0  0  0  0  0999 V2000
   -5.4599    1.8450    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219    0.9372    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    0.4107    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893   -0.2450   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.7939   -1.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.5465   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    1.3530   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    0.1233    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -0.8076    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -1.4812   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -1.8656    1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -0.1689    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -0.9221    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -0.3671   -0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    0.7971   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996    1.7277   -1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    2.8826   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326    0.3935    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    1.4040    0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.8609    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -1.9794    0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.9236    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -2.0930    2.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -0.4976    0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6499    2.1759    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255    2.2453    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.5902    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -0.9862   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    0.5327   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382   -1.7736   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    2.5467   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637    1.4913   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    1.2964   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    2.2678    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.4390    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -2.3890   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -0.8386   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -1.8577   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -2.1795    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -2.7825    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.4723    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -1.9807   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    1.2931    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.2682   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    1.9938   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    3.0808   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    0.1258   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    1.0096    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -0.8816    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -2.7696    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.0273    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -2.8329    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  8 24  1  0
 24  3  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈O₈

Average Molecular Weight

348.3887

Monoisotopic Molecular Weight

348.178417872

IUPAC Name

2-({2-[5-ethenyl-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({2-[5-ethenyl-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

219814-36-5

SMILES

CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)(O1)C=C

InChI Identifier

InChI=1S/C16H28O8/c1-4-16(8-18)6-5-10(23-16)15(2,3)24-14-13(21)12(20)11(19)9(7-17)22-14/h4,9-14,17-21H,1,5-8H2,2-3H3

InChI Key

QSBRHMSGMHEVKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Oxane
Monosaccharide
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0033236)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Endogenous (HMDB: HMDB0033236)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	33.2 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-1.1	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83 m³·mol⁻¹	ChemAxon
Polarizability	35.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	182.117	31661259
DarkChem	[M-H]-	178.297	31661259
DeepCCS	[M+H]+	189.606	30932474
DeepCCS	[M-H]-	187.248	30932474
DeepCCS	[M-2H]-	220.151	30932474
DeepCCS	[M+Na]+	195.699	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	181.9	32859911
AllCCS	[M+NH4]+	187.4	32859911
AllCCS	[M+Na]+	188.1	32859911
AllCCS	[M-H]-	182.8	32859911
AllCCS	[M+Na-2H]-	183.3	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis-10-Hydroxylinalyl oxide 7-glucoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)(O1)C=C	2672.9	Standard polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)(O1)C=C	2514.8	Standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)(O1)C=C	2636.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cis-10-Hydroxylinalyl oxide 7-glucoside,1TMS,isomer #1	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)O1	2592.9	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,1TMS,isomer #2	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O1	2591.2	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,1TMS,isomer #3	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O1	2578.7	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,1TMS,isomer #4	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O1	2585.3	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,1TMS,isomer #5	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O)C(O)C2O)O1	2648.3	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TMS,isomer #1	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)O1	2623.4	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TMS,isomer #10	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O1	2617.0	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TMS,isomer #2	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O1	2573.5	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TMS,isomer #3	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O1	2569.2	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TMS,isomer #4	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O1	2567.6	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TMS,isomer #5	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O1	2625.3	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TMS,isomer #6	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O1	2580.8	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TMS,isomer #7	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O1	2589.3	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TMS,isomer #8	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O1	2607.2	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TMS,isomer #9	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	2589.3	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TMS,isomer #1	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O1	2572.8	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TMS,isomer #10	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	2565.3	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TMS,isomer #2	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O1	2554.5	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TMS,isomer #3	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O1	2558.0	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TMS,isomer #4	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O1	2540.3	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TMS,isomer #5	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O1	2523.7	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TMS,isomer #6	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	2536.4	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TMS,isomer #7	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O1	2567.4	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TMS,isomer #8	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O1	2575.1	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TMS,isomer #9	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	2556.0	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,4TMS,isomer #1	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O1	2519.6	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,4TMS,isomer #2	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O1	2500.9	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,4TMS,isomer #3	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	2507.1	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,4TMS,isomer #4	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	2499.2	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,4TMS,isomer #5	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	2500.6	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,5TMS,isomer #1	C=CC1(CO[Si](C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O1	2504.0	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,1TBDMS,isomer #1	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O1	2814.7	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,1TBDMS,isomer #2	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O1	2826.3	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,1TBDMS,isomer #3	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O1	2813.2	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,1TBDMS,isomer #4	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O1	2819.3	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,1TBDMS,isomer #5	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O)C(O)C2O)O1	2867.2	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TBDMS,isomer #1	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O1	3047.5	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TBDMS,isomer #10	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O1	3056.8	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TBDMS,isomer #2	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O1	3016.9	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TBDMS,isomer #3	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O1	3010.7	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TBDMS,isomer #4	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O1	3012.6	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TBDMS,isomer #5	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O1	3063.7	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TBDMS,isomer #6	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)O1	3029.4	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TBDMS,isomer #7	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O1	3035.1	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TBDMS,isomer #8	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O1	3044.9	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,2TBDMS,isomer #9	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O1	3041.2	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TBDMS,isomer #1	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O1	3231.2	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TBDMS,isomer #10	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O1	3246.8	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TBDMS,isomer #2	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O1	3223.2	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TBDMS,isomer #3	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O1	3221.2	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TBDMS,isomer #4	C=CC1(CO)CCC(C(C)(C)OC2OC(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)C2O)O1	3216.5	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TBDMS,isomer #5	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O1	3204.3	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TBDMS,isomer #6	C=CC1(CO)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O1	3222.6	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TBDMS,isomer #7	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)O1	3240.2	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TBDMS,isomer #8	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O1	3248.4	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,3TBDMS,isomer #9	C=CC1(CO)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O1	3238.8	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,4TBDMS,isomer #1	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(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)C2O)O1	3405.1	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,4TBDMS,isomer #2	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O1	3385.5	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,4TBDMS,isomer #3	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O1	3400.4	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,4TBDMS,isomer #4	C=CC1(CO)CCC(C(C)(C)OC2OC(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)C2O[Si](C)(C)C(C)(C)C)O1	3408.6	Semi standard non polar	33892256
cis-10-Hydroxylinalyl oxide 7-glucoside,4TBDMS,isomer #5	C=CC1(CO[Si](C)(C)C(C)(C)C)CCC(C(C)(C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O1	3416.7	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 - cis-10-Hydroxylinalyl oxide 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-9445000000-fa02731bf3708b6c0efa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-10-Hydroxylinalyl oxide 7-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-00di-3641369000-4205d4b9e0f3c1767f82	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-10-Hydroxylinalyl oxide 7-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - cis-10-Hydroxylinalyl oxide 7-glucoside 10V, Positive-QTOF	splash10-001a-1915000000-fe38674830f5ec1c5d9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-10-Hydroxylinalyl oxide 7-glucoside 20V, Positive-QTOF	splash10-014r-1900000000-f8a5c6b78a231fb80bbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-10-Hydroxylinalyl oxide 7-glucoside 40V, Positive-QTOF	splash10-014i-3900000000-165bdc1a7341f5da7b5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-10-Hydroxylinalyl oxide 7-glucoside 10V, Negative-QTOF	splash10-000b-2819000000-6ed0a46fcd8c7de596ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-10-Hydroxylinalyl oxide 7-glucoside 20V, Negative-QTOF	splash10-00kr-1901000000-1097cf1845f6392c8b0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-10-Hydroxylinalyl oxide 7-glucoside 40V, Negative-QTOF	splash10-0a4s-6900000000-3201987b33d9417f9eed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-10-Hydroxylinalyl oxide 7-glucoside 10V, Negative-QTOF	splash10-0002-0009000000-5f7927db0af35608d502	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-10-Hydroxylinalyl oxide 7-glucoside 20V, Negative-QTOF	splash10-00kb-7549000000-554afec898a9dfcbd218	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-10-Hydroxylinalyl oxide 7-glucoside 40V, Negative-QTOF	splash10-052f-9200000000-a2b429999906002805ce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-10-Hydroxylinalyl oxide 7-glucoside 10V, Positive-QTOF	splash10-001j-0319000000-1768913f37f803241e62	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-10-Hydroxylinalyl oxide 7-glucoside 20V, Positive-QTOF	splash10-0wms-3914000000-f0e2a9f655d8c45f1636	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-10-Hydroxylinalyl oxide 7-glucoside 40V, Positive-QTOF	splash10-0007-9500000000-4f94a50a26d9d6c92bc8	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB011251

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

85189026

PDB ID

Not Available

ChEBI ID

175428

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for cis-10-Hydroxylinalyl oxide 7-glucoside (HMDB0033236)

MOL for HMDB0033236 (cis-10-Hydroxylinalyl oxide 7-glucoside)

3D MOL for HMDB0033236 (cis-10-Hydroxylinalyl oxide 7-glucoside)

3D SDF for HMDB0033236 (cis-10-Hydroxylinalyl oxide 7-glucoside)

3D-SDF for HMDB0033236 (cis-10-Hydroxylinalyl oxide 7-glucoside)

PDB for HMDB0033236 (cis-10-Hydroxylinalyl oxide 7-glucoside)

3D PDB for HMDB0033236 (cis-10-Hydroxylinalyl oxide 7-glucoside)

SMILES for HMDB0033236 (cis-10-Hydroxylinalyl oxide 7-glucoside)

INCHI for HMDB0033236 (cis-10-Hydroxylinalyl oxide 7-glucoside)

Structure for HMDB0033236 (cis-10-Hydroxylinalyl oxide 7-glucoside)

3D Structure for HMDB0033236 (cis-10-Hydroxylinalyl oxide 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra