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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:00:32 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034207

Secondary Accession Numbers

HMDB34207

Metabolite Identification

Common Name

6'-Apiosyllotaustralin

Description

6'-Apiosyllotaustralin belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. 6'-Apiosyllotaustralin has been detected, but not quantified in, root vegetables. This could make 6'-apiosyllotaustralin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6'-Apiosyllotaustralin.

Structure

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


  Mrv0541 05061307392D          

 27 28  0  0  0  0            999 V2000
   -5.4021   -6.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9202   -4.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377   -6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -5.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -5.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -6.3919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1100   -1.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0799   -3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088   -4.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -3.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -4.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 17  6  3  0  0  0  0
 18  4  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 25 14  1  0  0  0  0
 26  8  1  0  0  0  0
 26 15  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
M  END

HMDB0034207
     RDKit          3D
6'-Apiosyllotaustralin
 54 55  0  0  0  0  0  0  0  0999 V2000
   -4.3293   -3.1878    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515   -1.9100    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -1.1210    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -0.7883   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -2.0018   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -2.7046   -1.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.0489    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    0.7752   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    0.7374   -0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    1.6549   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    1.3926   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    0.1230    0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -0.0717   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -0.3872    1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -0.8727    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305   -1.9091    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -1.3827    2.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -1.5380   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -0.8508   -1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -1.3101   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -1.0808   -2.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    3.0282   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    3.1608   -1.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    3.2483   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    4.4546   -0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    2.1656   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    2.3806    1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -2.9665    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -3.9239    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337   -3.6587    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.1283    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -1.2897    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -0.0761   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -1.7326   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231   -0.4581    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    0.4183   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    1.5643    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    2.1203    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    1.5312   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    0.7990   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095   -0.0449    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -2.3578    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -2.7355    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -0.6019    2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522   -2.6212   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -1.3196   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -2.1507   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -1.9539   -2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636    3.7735    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    4.1345   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    3.3919   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    5.1490   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    2.3025   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    2.8791    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  8  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END


  Mrv0541 05061307392D          

 27 28  0  0  0  0            999 V2000
   -5.4021   -6.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9202   -4.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377   -6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853   -5.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -5.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -6.3919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1100   -1.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0799   -3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088   -4.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -3.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -4.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 17  6  3  0  0  0  0
 18  4  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 25 14  1  0  0  0  0
 26  8  1  0  0  0  0
 26 15  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034207

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO10/c1-3-16(2,6-17)27-15-13(23)11(21)10(20)8(26-15)5-24-14-12(22)9(19)7(4-18)25-14/h7-15,18-23H,3-5H2,1-2H3

> <INCHI_KEY>
NUKMOAMTVXXKKG-UHFFFAOYSA-N

> <FORMULA>
C16H27NO10

> <MOLECULAR_WEIGHT>
393.3863

> <EXACT_MASS>
393.163496089

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57674474569784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-methylbutanenitrile

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.3699287196666665

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.489290371809972

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.941381249754418

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
182.08999999999997

> <JCHEM_REFRACTIVITY>
85.9205

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-methylbutanenitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034207
     RDKit          3D
6'-Apiosyllotaustralin
 54 55  0  0  0  0  0  0  0  0999 V2000
   -4.3293   -3.1878    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515   -1.9100    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -1.1210    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -0.7883   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -2.0018   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -2.7046   -1.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.0489    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    0.7752   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    0.7374   -0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    1.6549   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    1.3926   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    0.1230    0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -0.0717   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -0.3872    1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -0.8727    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305   -1.9091    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -1.3827    2.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -1.5380   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -0.8508   -1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -1.3101   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -1.0808   -2.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    3.0282   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    3.1608   -1.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    3.2483   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    4.4546   -0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    2.1656   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    2.3806    1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -2.9665    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -3.9239    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337   -3.6587    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.1283    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -1.2897    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -0.0761   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -1.7326   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231   -0.4581    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    0.4183   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    1.5643    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    2.1203    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    1.5312   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    0.7990   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095   -0.0449    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -2.3578    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -2.7355    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -0.6019    2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522   -2.6212   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -1.3196   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -2.1507   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -1.9539   -2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636    3.7735    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    4.1345   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    3.3919   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    5.1490   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    2.3025   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    2.8791    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  8  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -10.084 -12.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.051  -9.216   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.710 -11.367   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.425  -0.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.342  -3.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.559 -11.026   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.890  -1.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.247  -4.816   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.779  -4.655   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.684  -5.901   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.381  -1.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.058  -7.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.906  -2.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.526  -7.468   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.805 -10.121   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -7.313 -11.932   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -2.105   0.962   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.136   1.425   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.405  -3.248   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -13.216  -5.740   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.846  -0.544   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -11.963  -8.553   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.811  -3.731   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.366  -2.485   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.621  -6.223   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.900  -8.875   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   16                                                            
CONECT    3    1   16                                                       
CONECT    4    7   18                                                       
CONECT    5    8   24                                                       
CONECT    6   16   17                                                       
CONECT    7    4    9   25                                                  
CONECT    8    5   10   26                                                  
CONECT    9    7   12   19                                                  
CONECT   10    8   11   20                                                  
CONECT   11   10   13   21                                                  
CONECT   12    9   14   22                                                  
CONECT   13   11   15   23                                                  
CONECT   14   12   24   25                                                  
CONECT   15   13   26   27                                                  
CONECT   16    2    3    6   27                                             
CONECT   17    6                                                            
CONECT   18    4                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24    5   14                                                       
CONECT   25    7   14                                                       
CONECT   26    8   15                                                       
CONECT   27   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0034207
HETATM    1  C1  UNL     1      -4.329  -3.188   1.458  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.551  -1.910   1.687  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.391  -1.121   0.402  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.752  -0.788  -0.097  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.718  -2.002  -0.566  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.206  -2.705  -1.328  1.00  0.00           N  
HETATM    7  O1  UNL     1      -2.577  -0.049   0.668  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.333   0.775  -0.415  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.973   0.737  -0.720  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.223   1.655  -0.030  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.229   1.393  -0.287  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.630   0.123   0.116  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.963  -0.072  -0.138  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.661  -0.387   1.043  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.879  -0.873   0.651  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.430  -1.909   1.626  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.602  -1.383   2.899  1.00  0.00           O  
HETATM   18  C12 UNL     1       4.706  -1.538  -0.687  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.499  -0.851  -1.611  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.234  -1.310  -0.967  1.00  0.00           C  
HETATM   21  O7  UNL     1       3.008  -1.081  -2.321  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.546   3.028  -0.585  1.00  0.00           C  
HETATM   23  O8  UNL     1       0.044   3.161  -1.845  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.017   3.248  -0.743  1.00  0.00           C  
HETATM   25  O9  UNL     1      -2.328   4.455  -0.072  1.00  0.00           O  
HETATM   26  C16 UNL     1      -2.798   2.166  -0.028  1.00  0.00           C  
HETATM   27  O10 UNL     1      -2.605   2.381   1.340  1.00  0.00           O  
HETATM   28  H1  UNL     1      -5.414  -2.967   1.397  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.148  -3.924   2.246  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.034  -3.659   0.497  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.566  -2.128   2.147  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.145  -1.290   2.392  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.788  -0.076  -0.930  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.216  -1.733  -0.469  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.423  -0.458   0.750  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.853   0.418  -1.342  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.436   1.564   1.034  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.808   2.120   0.338  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.518   1.531  -1.344  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.468   0.799  -0.608  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.610  -0.045   0.622  1.00  0.00           H  
HETATM   42  H15 UNL     1       6.355  -2.358   1.209  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.695  -2.735   1.704  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.208  -0.602   2.892  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.952  -2.621  -0.661  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.528  -1.320  -2.483  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.643  -2.151  -0.576  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.742  -1.954  -2.718  1.00  0.00           H  
HETATM   49  H22 UNL     1      -0.064   3.773   0.081  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.254   4.135  -1.965  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.339   3.392  -1.782  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.641   5.149  -0.257  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.860   2.303  -0.318  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.388   2.879   1.677  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4    5    7
CONECT    4   33   34   35
CONECT    5    6    6    6
CONECT    7    8
CONECT    8    9   26   36
CONECT    9   10
CONECT   10   11   22   37
CONECT   11   12   38   39
CONECT   12   13
CONECT   13   14   20   40
CONECT   14   15
CONECT   15   16   18   41
CONECT   16   17   42   43
CONECT   17   44
CONECT   18   19   20   45
CONECT   19   46
CONECT   20   21   47
CONECT   21   48
CONECT   22   23   24   49
CONECT   23   50
CONECT   24   25   26   51
CONECT   25   52
CONECT   26   27   53
CONECT   27   54
END

HMDB0034207
     RDKit          3D
6'-Apiosyllotaustralin
 54 55  0  0  0  0  0  0  0  0999 V2000
   -4.3293   -3.1878    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515   -1.9100    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -1.1210    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -0.7883   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -2.0018   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -2.7046   -1.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.0489    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    0.7752   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    0.7374   -0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    1.6549   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    1.3926   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    0.1230    0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -0.0717   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -0.3872    1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -0.8727    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305   -1.9091    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -1.3827    2.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -1.5380   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -0.8508   -1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -1.3101   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -1.0808   -2.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    3.0282   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    3.1608   -1.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    3.2483   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    4.4546   -0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    2.1656   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    2.3806    1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -2.9665    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -3.9239    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337   -3.6587    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.1283    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -1.2897    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -0.0761   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -1.7326   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231   -0.4581    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    0.4183   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    1.5643    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    2.1203    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    1.5312   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    0.7990   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095   -0.0449    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -2.3578    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -2.7355    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -0.6019    2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522   -2.6212   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -1.3196   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432   -2.1507   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -1.9539   -2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636    3.7735    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    4.1345   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    3.3919   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    5.1490   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    2.3025   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    2.8791    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  8  1  0
 20 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₇NO₁₀

Average Molecular Weight

393.3863

Monoisotopic Molecular Weight

393.163496089

IUPAC Name

2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-methylbutanenitrile

Traditional Name

2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-methylbutanenitrile

CAS Registry Number

170033-25-7

SMILES

CCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C#N

InChI Identifier

InChI=1S/C16H27NO10/c1-3-16(2,6-17)27-15-13(23)11(21)10(20)8(26-15)5-24-14-12(22)9(19)7(4-18)25-14/h7-15,18-23H,3-5H2,1-2H3

InChI Key

NUKMOAMTVXXKKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Cyanogenic glycosides

Alternative Parents

Substituents

Cyanogenic glycoside
Disaccharide
O-glycosyl compound
Oxane
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Polyol
Acetal
Nitrile
Carbonitrile
Oxacycle
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034207)
Cytoplasm (HMDB: HMDB0034207)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034207)

Source

Exogenous

Food

Food (HMDB: HMDB0034207)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0034207)

Not Available

Nutrient (HMDB: HMDB0034207)

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	91440 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	69.8 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.4	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	85.92 m³·mol⁻¹	ChemAxon
Polarizability	38.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.111	31661259
DarkChem	[M-H]-	182.832	31661259
DeepCCS	[M+H]+	188.124	30932474
DeepCCS	[M-H]-	185.639	30932474
DeepCCS	[M-2H]-	220.027	30932474
DeepCCS	[M+Na]+	195.675	30932474
AllCCS	[M+H]+	191.9	32859911
AllCCS	[M+H-H2O]+	189.4	32859911
AllCCS	[M+NH4]+	194.1	32859911
AllCCS	[M+Na]+	194.8	32859911
AllCCS	[M-H]-	190.4	32859911
AllCCS	[M+Na-2H]-	190.6	32859911
AllCCS	[M+HCOO]-	191.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6'-Apiosyllotaustralin	CCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C#N	2679.3	Standard polar	33892256
6'-Apiosyllotaustralin	CCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C#N	3036.3	Standard non polar	33892256
6'-Apiosyllotaustralin	CCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C#N	3111.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6'-Apiosyllotaustralin,1TMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3024.7	Semi standard non polar	33892256
6'-Apiosyllotaustralin,1TMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3006.2	Semi standard non polar	33892256
6'-Apiosyllotaustralin,1TMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3019.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,1TMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3025.9	Semi standard non polar	33892256
6'-Apiosyllotaustralin,1TMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3008.7	Semi standard non polar	33892256
6'-Apiosyllotaustralin,1TMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3014.3	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2944.8	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #10	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2989.9	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #11	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2978.0	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #12	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2986.0	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #13	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2964.9	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #14	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2980.6	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #15	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2968.0	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	2960.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	2979.3	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	2961.0	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	2974.2	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2966.2	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2981.7	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #8	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2968.3	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TMS,isomer #9	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2975.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2838.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #10	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2873.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #11	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2908.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #12	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2886.9	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #13	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2903.0	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #14	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2887.8	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #15	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2904.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #16	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2892.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #17	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2898.2	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #18	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2915.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #19	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2902.8	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2866.8	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #20	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2944.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2849.6	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2859.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2884.9	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2866.0	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2877.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #8	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2871.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TMS,isomer #9	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2884.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2750.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #10	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2805.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #11	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2766.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #12	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2771.7	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #13	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2768.2	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #14	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2811.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #15	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2820.7	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2733.0	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2738.2	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2742.6	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2747.8	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2740.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2759.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #8	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2764.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TMS,isomer #9	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2758.0	Semi standard non polar	33892256
6'-Apiosyllotaustralin,5TMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2654.9	Semi standard non polar	33892256
6'-Apiosyllotaustralin,5TMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2664.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,5TMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2653.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,5TMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2692.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,5TMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2705.8	Semi standard non polar	33892256
6'-Apiosyllotaustralin,5TMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2704.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,6TMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2661.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,1TBDMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3245.7	Semi standard non polar	33892256
6'-Apiosyllotaustralin,1TBDMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3248.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,1TBDMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3258.7	Semi standard non polar	33892256
6'-Apiosyllotaustralin,1TBDMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3258.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,1TBDMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3251.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,1TBDMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3251.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3371.2	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #10	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3405.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #11	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3398.8	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #12	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3396.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #13	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3390.2	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #14	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3389.7	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #15	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3391.8	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3386.8	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3398.6	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3389.2	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3390.7	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3396.7	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3396.2	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #8	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3393.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,2TBDMS,isomer #9	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3387.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3434.3	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #10	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3493.0	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #11	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3490.0	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #12	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3510.9	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #13	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3466.6	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #14	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3498.6	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #15	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3489.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #16	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3492.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #17	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[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	3501.9	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #18	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[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	3493.9	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #19	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[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	3496.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3481.6	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #20	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O)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	3511.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3494.7	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3458.5	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3497.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3508.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3473.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #8	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3495.2	Semi standard non polar	33892256
6'-Apiosyllotaustralin,3TBDMS,isomer #9	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3487.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3547.8	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #10	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)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	3586.9	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #11	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[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	3594.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #12	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[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	3587.8	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #13	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[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	3587.9	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #14	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)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	3592.0	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #15	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C2O[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)C	3598.0	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3579.0	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3520.7	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3581.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3578.7	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3578.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[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	3595.1	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #8	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[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	3590.4	Semi standard non polar	33892256
6'-Apiosyllotaustralin,4TBDMS,isomer #9	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[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	3591.2	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 - 6'-Apiosyllotaustralin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03gi-5259000000-40a3732e4fccd7d8e3fa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6'-Apiosyllotaustralin GC-MS (4 TMS) - 70eV, Positive	splash10-014i-3103029000-cf861fb92d9b76ae7401	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6'-Apiosyllotaustralin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6'-Apiosyllotaustralin 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 - 6'-Apiosyllotaustralin 10V, Positive-QTOF	splash10-0uec-7928000000-d7dd2af2c40d3e20ceb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Apiosyllotaustralin 20V, Positive-QTOF	splash10-0ue9-9710000000-9ddce1e14599ac590314	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Apiosyllotaustralin 40V, Positive-QTOF	splash10-0f89-9500000000-70f665ef5df160748c7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Apiosyllotaustralin 10V, Negative-QTOF	splash10-000w-9346000000-b2fb23cdbe4a5335e405	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Apiosyllotaustralin 20V, Negative-QTOF	splash10-0002-9611000000-b6d0f7c0e7f41cd433df	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Apiosyllotaustralin 40V, Negative-QTOF	splash10-000t-9100000000-ca91c9769fc51fe2ee62	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Apiosyllotaustralin 10V, Negative-QTOF	splash10-0006-0139000000-32130c1d6dda87b83fc0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Apiosyllotaustralin 20V, Negative-QTOF	splash10-03di-5951000000-a580969d5dd6721a2799	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Apiosyllotaustralin 40V, Negative-QTOF	splash10-0ab9-9100000000-bc16333eaf99bb452bd7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Apiosyllotaustralin 10V, Positive-QTOF	splash10-0036-3139000000-7a68b3aca0000fd813a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Apiosyllotaustralin 20V, Positive-QTOF	splash10-0a4i-9101000000-f9b73c550c616ad36fd2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Apiosyllotaustralin 40V, Positive-QTOF	splash10-0pb9-9100000000-23fd2ef41e5f3cd0c6bf	2021-09-22	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

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

FDB012506

KNApSAcK ID

C00054030

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

131751537

PDB ID

Not Available

ChEBI ID

169655

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841171

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 6'-Apiosyllotaustralin (HMDB0034207)

MOL for HMDB0034207 (6'-Apiosyllotaustralin)

3D MOL for HMDB0034207 (6'-Apiosyllotaustralin)

3D SDF for HMDB0034207 (6'-Apiosyllotaustralin)

3D-SDF for HMDB0034207 (6'-Apiosyllotaustralin)

PDB for HMDB0034207 (6'-Apiosyllotaustralin)

3D PDB for HMDB0034207 (6'-Apiosyllotaustralin)

SMILES for HMDB0034207 (6'-Apiosyllotaustralin)

INCHI for HMDB0034207 (6'-Apiosyllotaustralin)

Structure for HMDB0034207 (6'-Apiosyllotaustralin)

3D Structure for HMDB0034207 (6'-Apiosyllotaustralin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra