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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:51 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029347

Secondary Accession Numbers

HMDB29347

Metabolite Identification

Common Name

Acuminoside

Description

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

Structure

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


  Mrv0541 02241211512D          

 31 32  0  0  0  0            999 V2000
    5.4432    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    1.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -0.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -1.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -1.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   -1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026   -1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026   -0.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -1.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -2.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085   -1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432   -2.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0029347
     RDKit          3D
Acuminoside
 67 68  0  0  0  0  0  0  0  0999 V2000
   -7.2793   -1.2226   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2104   -0.0503    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0016   -0.0564    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4294    0.9637    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317    1.0004   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    1.1321   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.0112    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -0.2255    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648   -0.8106   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -0.7029   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -0.5082   -1.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    0.6278   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    0.4659    0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    0.3240   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.0402   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -1.4301   -0.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137   -1.4697   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -2.8045    0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -2.7079    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -1.3799    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434   -1.5117    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -0.4969    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    0.8001    1.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -0.8460   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    0.5220   -0.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    1.4572   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    2.2783    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.3851   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929    3.2345   -2.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    1.5996   -2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    0.8745   -3.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6233   -0.9132   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9867   -1.9918    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2874   -1.7050   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5604    0.7352    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8845   -1.0269    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0572    0.2124    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    1.8121    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622    1.8829   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739    0.1146   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    2.0481    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    1.4154   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -1.1402    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.4143    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    0.6743    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -1.6181    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.7252   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.0167   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    1.1735   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    0.3053    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -1.2669   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -1.7496    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -1.1055    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -2.8896    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6117   -3.4987    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714   -1.7377   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -0.3625    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517   -0.9265    2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    0.8830    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430   -1.3041   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    0.8358   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.1780   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    1.9456    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    3.0331   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    2.9208   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    2.3131   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    1.4962   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
M  END


  Mrv0541 02241211512D          

 31 32  0  0  0  0            999 V2000
    5.4432    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    1.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -0.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -1.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -1.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   -1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026   -1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026   -0.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -1.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -2.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085   -1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432   -2.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029347

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C/COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O10/c1-12(2)5-4-6-13(3)7-8-28-19-17(25)16(24)15(23)14(31-19)9-29-20-18(26)21(27,10-22)11-30-20/h5,7,14-20,22-27H,4,6,8-11H2,1-3H3/b13-7-

> <INCHI_KEY>
RFFYIBOJHUSIGD-QPEQYQDCSA-N

> <FORMULA>
C21H36O10

> <MOLECULAR_WEIGHT>
448.5045

> <EXACT_MASS>
448.230847372

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.41646809351921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.5449514096666674

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.318205190310422

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.705009116374892

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
110.26559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029347
     RDKit          3D
Acuminoside
 67 68  0  0  0  0  0  0  0  0999 V2000
   -7.2793   -1.2226   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2104   -0.0503    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0016   -0.0564    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4294    0.9637    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317    1.0004   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    1.1321   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.0112    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -0.2255    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648   -0.8106   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -0.7029   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -0.5082   -1.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    0.6278   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    0.4659    0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    0.3240   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.0402   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -1.4301   -0.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137   -1.4697   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -2.8045    0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -2.7079    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -1.3799    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434   -1.5117    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -0.4969    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    0.8001    1.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -0.8460   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    0.5220   -0.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    1.4572   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    2.2783    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.3851   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929    3.2345   -2.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    1.5996   -2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    0.8745   -3.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6233   -0.9132   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9867   -1.9918    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2874   -1.7050   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5604    0.7352    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8845   -1.0269    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0572    0.2124    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    1.8121    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622    1.8829   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739    0.1146   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    2.0481    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    1.4154   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -1.1402    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.4143    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    0.6743    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -1.6181    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.7252   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.0167   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    1.1735   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    0.3053    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -1.2669   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -1.7496    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -1.1055    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -2.8896    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6117   -3.4987    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714   -1.7377   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -0.3625    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517   -0.9265    2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    0.8830    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430   -1.3041   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    0.8358   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.1780   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    1.9456    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    3.0331   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    2.9208   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    2.3131   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    1.4962   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  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      10.161   2.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.391   0.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.161  -0.625   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.541   4.711   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.771   3.376   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.541   2.044   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   2.044   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851   0.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.231   3.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.461   2.044   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.921   2.044   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.389   0.710   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.158  -0.625   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.389  -1.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.151  -1.957   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.924  -0.625   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.151   0.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.698  -0.625   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.461  -0.625   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.921  -3.291   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.158  -3.291   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.377  -2.727   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.912  -3.204   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.008  -1.957   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.912  -0.712   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.377  -1.187   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.468  -1.957   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.437  -4.667   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.909  -2.568   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.698  -4.233   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.161  -4.711   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    2    7                                                       
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   17                                                       
CONECT   12   13   17                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   11   12   16                                                  
CONECT   18   13   27                                                       
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   23   26   29   30                                             
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   22   25                                                       
CONECT   27   18   24                                                       
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   22   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0029347
HETATM    1  C1  UNL     1      -7.279  -1.223  -0.174  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.210  -0.050   0.749  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.002  -0.056   2.002  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.429   0.964   0.401  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.632   1.000  -0.835  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.138   1.132  -0.610  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.594   0.011   0.161  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.103  -0.226   1.565  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.665  -0.811  -0.306  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.071  -0.703  -1.639  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.695  -0.508  -1.624  1.00  0.00           O  
HETATM   12  C11 UNL     1      -0.272   0.628  -0.989  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.525   0.466   0.107  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.888   0.324  -0.141  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.111  -1.040  -0.685  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.372  -1.430  -0.999  1.00  0.00           O  
HETATM   17  C14 UNL     1       4.314  -1.470  -0.014  1.00  0.00           C  
HETATM   18  O4  UNL     1       4.750  -2.804   0.213  1.00  0.00           O  
HETATM   19  C15 UNL     1       5.907  -2.708   0.933  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.545  -1.380   0.637  1.00  0.00           C  
HETATM   21  O5  UNL     1       7.843  -1.512   0.160  1.00  0.00           O  
HETATM   22  C17 UNL     1       6.466  -0.497   1.849  1.00  0.00           C  
HETATM   23  O6  UNL     1       6.933   0.800   1.570  1.00  0.00           O  
HETATM   24  C18 UNL     1       5.607  -0.846  -0.449  1.00  0.00           C  
HETATM   25  O7  UNL     1       5.615   0.522  -0.499  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.507   1.457  -0.863  1.00  0.00           C  
HETATM   27  O8  UNL     1       3.224   2.278   0.055  1.00  0.00           O  
HETATM   28  C20 UNL     1       1.445   2.385  -1.415  1.00  0.00           C  
HETATM   29  O9  UNL     1       1.993   3.235  -2.358  1.00  0.00           O  
HETATM   30  C21 UNL     1       0.330   1.600  -2.005  1.00  0.00           C  
HETATM   31  O10 UNL     1       0.780   0.874  -3.085  1.00  0.00           O  
HETATM   32  H1  UNL     1      -7.623  -0.913  -1.185  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.987  -1.992   0.189  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.287  -1.705  -0.322  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.560   0.735   2.664  1.00  0.00           H  
HETATM   36  H5  UNL     1      -7.884  -1.027   2.526  1.00  0.00           H  
HETATM   37  H6  UNL     1      -9.057   0.212   1.802  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.389   1.812   1.075  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.962   1.883  -1.459  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.874   0.115  -1.463  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.013   2.048   0.066  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.608   1.415  -1.516  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.692  -1.140   1.634  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.152  -0.414   2.152  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.530   0.674   2.020  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.345  -1.618   0.385  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.198  -1.725  -2.121  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.543  -0.017  -2.342  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.194   1.173  -0.607  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.347   0.305   0.903  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.476  -1.267  -1.589  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.660  -1.750   0.094  1.00  0.00           H  
HETATM   53  H22 UNL     1       4.018  -1.105   0.967  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.782  -2.890   2.021  1.00  0.00           H  
HETATM   55  H24 UNL     1       6.612  -3.499   0.556  1.00  0.00           H  
HETATM   56  H25 UNL     1       7.771  -1.738  -0.817  1.00  0.00           H  
HETATM   57  H26 UNL     1       5.436  -0.363   2.219  1.00  0.00           H  
HETATM   58  H27 UNL     1       7.052  -0.927   2.664  1.00  0.00           H  
HETATM   59  H28 UNL     1       7.894   0.883   1.840  1.00  0.00           H  
HETATM   60  H29 UNL     1       5.943  -1.304  -1.428  1.00  0.00           H  
HETATM   61  H30 UNL     1       5.977   0.836  -1.364  1.00  0.00           H  
HETATM   62  H31 UNL     1       3.177   1.178  -1.695  1.00  0.00           H  
HETATM   63  H32 UNL     1       3.060   1.946   0.974  1.00  0.00           H  
HETATM   64  H33 UNL     1       1.035   3.033  -0.608  1.00  0.00           H  
HETATM   65  H34 UNL     1       2.822   2.921  -2.755  1.00  0.00           H  
HETATM   66  H35 UNL     1      -0.447   2.313  -2.381  1.00  0.00           H  
HETATM   67  H36 UNL     1       1.219   1.496  -3.704  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9    9
CONECT    8   43   44   45
CONECT    9   10   46
CONECT   10   11   47   48
CONECT   11   12
CONECT   12   13   30   49
CONECT   13   14
CONECT   14   15   26   50
CONECT   15   16   51   52
CONECT   16   17
CONECT   17   18   24   53
CONECT   18   19
CONECT   19   20   54   55
CONECT   20   21   22   24
CONECT   21   56
CONECT   22   23   57   58
CONECT   23   59
CONECT   24   25   60
CONECT   25   61
CONECT   26   27   28   62
CONECT   27   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   66
CONECT   31   67
END

HMDB0029347
     RDKit          3D
Acuminoside
 67 68  0  0  0  0  0  0  0  0999 V2000
   -7.2793   -1.2226   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2104   -0.0503    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0016   -0.0564    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4294    0.9637    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6317    1.0004   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    1.1321   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.0112    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -0.2255    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648   -0.8106   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -0.7029   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -0.5082   -1.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    0.6278   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    0.4659    0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    0.3240   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.0402   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -1.4301   -0.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137   -1.4697   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -2.8045    0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -2.7079    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -1.3799    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434   -1.5117    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -0.4969    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    0.8001    1.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -0.8460   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    0.5220   -0.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    1.4572   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    2.2783    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.3851   -1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929    3.2345   -2.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    1.5996   -2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    0.8745   -3.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6233   -0.9132   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9867   -1.9918    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2874   -1.7050   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5604    0.7352    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8845   -1.0269    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0572    0.2124    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890    1.8121    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622    1.8829   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739    0.1146   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    2.0481    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    1.4154   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -1.1402    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.4143    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    0.6743    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -1.6181    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.7252   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.0167   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    1.1735   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    0.3053    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -1.2669   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -1.7496    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -1.1055    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -2.8896    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6117   -3.4987    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714   -1.7377   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -0.3625    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517   -0.9265    2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    0.8830    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430   -1.3041   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    0.8358   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.1780   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    1.9456    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    3.0331   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    2.9208   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    2.3131   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    1.4962   -3.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆O₁₀

Average Molecular Weight

448.5045

Monoisotopic Molecular Weight

448.230847372

IUPAC Name

2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxane-3,4,5-triol

Traditional Name

2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

120163-17-9

SMILES

CC(C)=CCC\C(C)=C/COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H36O10/c1-12(2)5-4-6-13(3)7-8-28-19-17(25)16(24)15(23)14(31-19)9-29-20-18(26)21(27,10-22)11-30-20/h5,7,14-20,22-27H,4,6,8-11H2,1-3H3/b13-7-

InChI Key

RFFYIBOJHUSIGD-QPEQYQDCSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Fatty acyl
Oxane
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029347)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029347)

Source

Endogenous

Endogenous (HMDB: HMDB0029347)

Plant

Plant (HMDB: HMDB0029347)

Animal

Animal (HMDB: HMDB0029347)

Exogenous

Food

Food (HMDB: HMDB0029347)

Fruit

Berry

Common grape (FooDB: FOOD00204)

Fruits (FooDB: FOOD00871)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029347)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029347)

Cellular process

Cell signaling (HMDB: HMDB0029347)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029347)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029347)

Nutrient

Nutrient (HMDB: HMDB0029347)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029347)

Emulsifier (HMDB: HMDB0029347)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	39 - 41 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.36 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-0.54	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	110.27 m³·mol⁻¹	ChemAxon
Polarizability	47.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.237	31661259
DarkChem	[M-H]-	194.836	31661259
DeepCCS	[M+H]+	201.011	30932474
DeepCCS	[M-H]-	198.468	30932474
DeepCCS	[M-2H]-	233.07	30932474
DeepCCS	[M+Na]+	209.348	30932474
AllCCS	[M+H]+	207.7	32859911
AllCCS	[M+H-H2O]+	205.8	32859911
AllCCS	[M+NH4]+	209.5	32859911
AllCCS	[M+Na]+	210.0	32859911
AllCCS	[M-H]-	201.3	32859911
AllCCS	[M+Na-2H]-	203.0	32859911
AllCCS	[M+HCOO]-	205.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acuminoside	CC(C)=CCC\C(C)=C/COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3253.5	Standard polar	33892256
Acuminoside	CC(C)=CCC\C(C)=C/COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3320.4	Standard non polar	33892256
Acuminoside	CC(C)=CCC\C(C)=C/COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O	3368.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acuminoside,1TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3340.2	Semi standard non polar	33892256
Acuminoside,1TMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O	3280.8	Semi standard non polar	33892256
Acuminoside,1TMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O	3322.0	Semi standard non polar	33892256
Acuminoside,1TMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O	3287.8	Semi standard non polar	33892256
Acuminoside,1TMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O	3261.0	Semi standard non polar	33892256
Acuminoside,1TMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C	3279.5	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3237.1	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #10	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3232.4	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #11	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3194.1	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #12	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3225.7	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #13	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3209.7	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #14	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3233.1	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #15	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3225.5	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3273.0	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3262.1	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3231.8	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3259.1	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3219.5	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #7	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3194.7	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #8	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3162.5	Semi standard non polar	33892256
Acuminoside,2TMS,isomer #9	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3193.0	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3191.3	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #10	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3193.9	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #11	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3140.2	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #12	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3101.3	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #13	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3133.9	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #14	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3118.9	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #15	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3158.2	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #16	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3132.0	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #17	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3151.7	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #18	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3191.7	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #19	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3165.7	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3176.2	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #20	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3230.3	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3140.8	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3169.2	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3204.2	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3165.8	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #7	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3199.4	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #8	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3186.3	Semi standard non polar	33892256
Acuminoside,3TMS,isomer #9	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3224.1	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3141.8	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #10	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3197.2	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #11	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3074.4	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #12	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3110.7	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #13	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3080.4	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #14	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3125.1	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #15	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3153.3	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3098.9	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3129.0	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3123.0	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3155.8	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3122.3	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #7	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3145.2	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #8	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3183.9	Semi standard non polar	33892256
Acuminoside,4TMS,isomer #9	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3150.3	Semi standard non polar	33892256
Acuminoside,5TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](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	3099.0	Semi standard non polar	33892256
Acuminoside,5TMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](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	3139.6	Semi standard non polar	33892256
Acuminoside,5TMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](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	3096.7	Semi standard non polar	33892256
Acuminoside,5TMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](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	3133.4	Semi standard non polar	33892256
Acuminoside,5TMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(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	3157.7	Semi standard non polar	33892256
Acuminoside,5TMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[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	3085.9	Semi standard non polar	33892256
Acuminoside,6TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](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	3117.8	Semi standard non polar	33892256
Acuminoside,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3561.5	Semi standard non polar	33892256
Acuminoside,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3496.9	Semi standard non polar	33892256
Acuminoside,1TBDMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3535.6	Semi standard non polar	33892256
Acuminoside,1TBDMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3514.2	Semi standard non polar	33892256
Acuminoside,1TBDMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3490.5	Semi standard non polar	33892256
Acuminoside,1TBDMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3505.2	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3674.8	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #10	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3657.2	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #11	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3623.1	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #12	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3647.0	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #13	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3645.1	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #14	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3668.7	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #15	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3656.3	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3709.1	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3696.3	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3672.4	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3690.6	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3643.2	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #7	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3628.7	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #8	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3607.9	Semi standard non polar	33892256
Acuminoside,2TBDMS,isomer #9	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3623.4	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](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	3821.4	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #10	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(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	3837.5	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #11	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[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	3789.3	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #12	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[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	3774.7	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #13	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[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	3777.8	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #14	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[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	3783.5	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #15	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[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	3808.4	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #16	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO[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	3790.9	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #17	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)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	3781.3	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #18	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)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	3812.6	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #19	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)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	3790.8	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](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	3813.5	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #20	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(O)(CO)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	3831.3	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](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	3803.6	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO[Si](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	3804.2	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(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	3842.9	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(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	3826.6	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #7	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(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	3830.8	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #8	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(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	3829.4	Semi standard non polar	33892256
Acuminoside,3TBDMS,isomer #9	CC(C)=CCC/C(C)=C\COC1OC(COC2OCC(CO)(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	3858.9	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 - Acuminoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00m0-7343900000-65139f501cb4c9b80e27	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acuminoside GC-MS (3 TMS) - 70eV, Positive	splash10-01q1-4720139000-7b64d65b23826bb2d118	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acuminoside GC-MS (TBDMS_3_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acuminoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acuminoside GC-MS ("Acuminoside,3TBDMS,#17" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acuminoside 10V, Positive-QTOF	splash10-0532-0623900000-f2cc59b4b920b4384562	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acuminoside 20V, Positive-QTOF	splash10-0a5i-2910100000-dea49ebabe22e51e0fff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acuminoside 40V, Positive-QTOF	splash10-0apr-6910000000-741f816e69c6838baf60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acuminoside 10V, Negative-QTOF	splash10-0002-0842900000-a04dd8e79401950b1ea3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acuminoside 20V, Negative-QTOF	splash10-0gea-1931200000-d3ac6d3952f7ebce0d03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acuminoside 40V, Negative-QTOF	splash10-0kgk-4910000000-b7a6cac00558a667d156	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acuminoside 10V, Positive-QTOF	splash10-001j-9400100000-3e152deb98ca5896b719	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acuminoside 20V, Positive-QTOF	splash10-053r-9100000000-5c4f7f4625fbd0eb27d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acuminoside 40V, Positive-QTOF	splash10-05mo-9300000000-a87d4dc8fb2a934ceca7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acuminoside 10V, Negative-QTOF	splash10-0002-0010900000-088a36df399379112819	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acuminoside 20V, Negative-QTOF	splash10-0gk9-6918200000-aac24142f048be380168	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acuminoside 40V, Negative-QTOF	splash10-0pei-9600000000-caa4076737ee02542f88	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB000408

KNApSAcK ID

C00054005

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

131750855

PDB ID

Not Available

ChEBI ID

168502

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Acuminoside (HMDB0029347)

MOL for HMDB0029347 (Acuminoside)

3D MOL for HMDB0029347 (Acuminoside)

3D SDF for HMDB0029347 (Acuminoside)

3D-SDF for HMDB0029347 (Acuminoside)

PDB for HMDB0029347 (Acuminoside)

3D PDB for HMDB0029347 (Acuminoside)

SMILES for HMDB0029347 (Acuminoside)

INCHI for HMDB0029347 (Acuminoside)

Structure for HMDB0029347 (Acuminoside)

3D Structure for HMDB0029347 (Acuminoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra