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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:38:45 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035635

Secondary Accession Numbers

HMDB35635

Metabolite Identification

Common Name

Kanokoside A

Description

Adouetine X, also known as ceanothamine b, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Adouetine X is a very strong basic compound (based on its pKa). Outside of the human body, Adouetine X has been detected, but not quantified in, fruits and tea. This could make adouetine X a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061308362D          

 33 36  0  0  0  0            999 V2000
    7.0093   -3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426    4.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    4.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247   -1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -1.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584    5.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    4.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    2.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -1.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   -0.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    3.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    0.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 21 18  1  0  0  0  0
 22  4  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29  5  1  0  0  0  0
 29 19  1  0  0  0  0
 30  6  1  0  0  0  0
 30 20  1  0  0  0  0
 31 10  1  0  0  0  0
 31 20  1  0  0  0  0
 32 11  1  0  0  0  0
 32 19  1  0  0  0  0
 33 17  1  0  0  0  0
 33 18  1  0  0  0  0
M  END

HMDB0035635
     RDKit          3D
Kanokoside A
 65 68  0  0  0  0  0  0  0  0999 V2000
    5.4777   -2.7001   -1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -1.5743   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768   -1.2073   -1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -0.3906   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -0.8282   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -1.9915    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    0.0723   -0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.2338    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.3141   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -0.2588   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.6589    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    0.9360    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    0.2056    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    0.2238   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295   -1.0200   -1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -1.6547   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355   -2.0566    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997   -2.6904    0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041   -0.9021   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7624   -1.5253   -2.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    0.4918   -1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272    1.2197   -2.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    1.0492   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793    2.3866   -0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.4949    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    2.2905    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    3.5364    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    2.5239    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.7722    1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    2.5865    2.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    1.4070    2.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    0.6812    3.6418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.6255    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -2.2882   -2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381   -3.1708   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -3.4970   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -1.8958   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280   -0.4954   -2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9678   -2.1114   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1767   -0.7741   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.0107   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    0.3908   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -1.3065    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.9203   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.7374    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    2.0539    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    0.8123   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -2.6148   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207   -1.2440    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -2.7784    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5777   -3.2447   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067   -0.7819   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3905   -1.1058   -3.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075    0.3633   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363    1.8594   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597    0.9260    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    2.9071   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524    2.1168    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    1.9792   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.5527   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    3.5323    2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    0.9803    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    2.3673    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -0.2211    3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.0675    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  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
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 29 33  1  0
 33  8  1  0
 23 14  1  0
 33 25  1  0
 28 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
M  END


  Mrv0541 05061308362D          

 33 36  0  0  0  0            999 V2000
    7.0093   -3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426    4.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    4.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247   -1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -1.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584    5.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    4.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    2.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -1.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   -0.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    3.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    0.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 21 18  1  0  0  0  0
 22  4  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29  5  1  0  0  0  0
 29 19  1  0  0  0  0
 30  6  1  0  0  0  0
 30 20  1  0  0  0  0
 31 10  1  0  0  0  0
 31 20  1  0  0  0  0
 32 11  1  0  0  0  0
 32 19  1  0  0  0  0
 33 17  1  0  0  0  0
 33 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035635

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O12/c1-8(2)3-11(24)32-19-13-12(17-18(33-17)21(13,28)7-23)9(5-29-19)6-30-20-16(27)15(26)14(25)10(4-22)31-20/h5,8,10,12-20,22-23,25-28H,3-4,6-7H2,1-2H3

> <INCHI_KEY>
CHSDMOZSQFIUGK-UHFFFAOYSA-N

> <FORMULA>
C21H32O12

> <MOLECULAR_WEIGHT>
476.4716

> <EXACT_MASS>
476.189376488

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70381103417368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-2.5959644760000016

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.6588200979144

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.066428257349997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835523453285

> <JCHEM_POLAR_SURFACE_AREA>
187.89999999999998

> <JCHEM_REFRACTIVITY>
106.17619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035635
     RDKit          3D
Kanokoside A
 65 68  0  0  0  0  0  0  0  0999 V2000
    5.4777   -2.7001   -1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -1.5743   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768   -1.2073   -1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -0.3906   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -0.8282   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -1.9915    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    0.0723   -0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.2338    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.3141   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -0.2588   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.6589    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    0.9360    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    0.2056    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    0.2238   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295   -1.0200   -1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -1.6547   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355   -2.0566    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997   -2.6904    0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041   -0.9021   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7624   -1.5253   -2.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    0.4918   -1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272    1.2197   -2.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    1.0492   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793    2.3866   -0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.4949    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    2.2905    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    3.5364    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    2.5239    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.7722    1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    2.5865    2.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    1.4070    2.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    0.6812    3.6418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.6255    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -2.2882   -2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381   -3.1708   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -3.4970   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -1.8958   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280   -0.4954   -2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9678   -2.1114   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1767   -0.7741   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.0107   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    0.3908   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -1.3065    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.9203   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.7374    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    2.0539    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    0.8123   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -2.6148   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207   -1.2440    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -2.7784    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5777   -3.2447   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067   -0.7819   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3905   -1.1058   -3.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075    0.3633   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363    1.8594   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597    0.9260    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    2.9071   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524    2.1168    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    1.9792   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.5527   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    3.5323    2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    0.9803    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    2.3673    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -0.2211    3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.0675    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  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
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 29 33  1  0
 33  8  1  0
 23 14  1  0
 33 25  1  0
 28 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  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      13.084  -6.959   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.830  -4.398   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.239  -5.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.533   9.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.774   0.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.929   2.877   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.128  -3.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.718  -5.463   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.295   1.382   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.421   7.999   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.873  -3.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.183   0.316   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.549  -1.179   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.942   8.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.830   7.365   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.196   5.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.647   0.430   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.064  -0.995   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.028  -1.610   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.675   5.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.240  -1.990   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.167  10.560   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.649  -2.625   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.985  -2.471   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.576   9.926   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.351   7.795   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.084   4.804   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.183  -3.207   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.140  -0.545   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.041   3.942   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.787   6.503   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.394  -3.106   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.121   0.222   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    8   11                                                       
CONECT    4   10   22                                                       
CONECT    5    9   29                                                       
CONECT    6    9   30                                                       
CONECT    7   21   23                                                       
CONECT    8    1    2    3                                                  
CONECT    9    5    6   12                                                  
CONECT   10    4   14   31                                                  
CONECT   11    3   24   32                                                  
CONECT   12    9   13   17                                                  
CONECT   13   12   19   21                                                  
CONECT   14   10   15   25                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   20   27                                                  
CONECT   17   12   18   33                                                  
CONECT   18   17   21   33                                                  
CONECT   19   13   29   32                                                  
CONECT   20   16   30   31                                                  
CONECT   21    7   13   18   28                                             
CONECT   22    4                                                            
CONECT   23    7                                                            
CONECT   24   11                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   21                                                            
CONECT   29    5   19                                                       
CONECT   30    6   20                                                       
CONECT   31   10   20                                                       
CONECT   32   11   19                                                       
CONECT   33   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0035635
HETATM    1  C1  UNL     1       5.478  -2.700  -1.920  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.157  -1.574  -1.189  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.477  -1.207  -1.831  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.215  -0.391  -1.121  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.000  -0.828  -0.394  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.869  -1.992   0.048  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.964   0.072  -0.188  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.779  -0.234   0.481  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.774  -0.314  -0.540  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.605  -0.259  -0.191  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.920   0.659   0.679  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.241   0.936   1.207  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.284   0.206   0.786  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.676   0.224  -0.514  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.829  -1.020  -1.028  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.021  -1.655  -0.846  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.336  -2.057   0.558  1.00  0.00           C  
HETATM   18  O6  UNL     1      -6.600  -2.690   0.527  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.204  -0.902  -1.420  1.00  0.00           C  
HETATM   20  O7  UNL     1      -6.762  -1.525  -2.521  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.722   0.492  -1.839  1.00  0.00           C  
HETATM   22  O8  UNL     1      -6.827   1.220  -2.200  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.979   1.049  -0.670  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.679   2.387  -0.902  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.211   1.495   1.164  1.00  0.00           C  
HETATM   26  C17 UNL     1       0.892   2.290   0.089  1.00  0.00           C  
HETATM   27  O10 UNL     1       1.368   3.536   0.458  1.00  0.00           O  
HETATM   28  C18 UNL     1       2.310   2.524   0.637  1.00  0.00           C  
HETATM   29  C19 UNL     1       2.344   1.772   1.932  1.00  0.00           C  
HETATM   30  O11 UNL     1       1.617   2.587   2.853  1.00  0.00           O  
HETATM   31  C20 UNL     1       3.666   1.407   2.464  1.00  0.00           C  
HETATM   32  O12 UNL     1       3.490   0.681   3.642  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.404   0.626   1.621  1.00  0.00           C  
HETATM   34  H1  UNL     1       4.682  -2.288  -2.574  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.238  -3.171  -2.604  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.113  -3.497  -1.245  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.379  -1.896  -0.138  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.328  -0.495  -2.684  1.00  0.00           H  
HETATM   39  H6  UNL     1       7.968  -2.111  -2.252  1.00  0.00           H  
HETATM   40  H7  UNL     1       8.177  -0.774  -1.074  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.982  -0.011  -2.125  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.724   0.391  -0.509  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.827  -1.306   0.854  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.302  -0.920  -0.617  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.146   0.737   2.341  1.00  0.00           H  
HETATM   46  H13 UNL     1      -2.464   2.054   1.209  1.00  0.00           H  
HETATM   47  H14 UNL     1      -2.954   0.812  -1.111  1.00  0.00           H  
HETATM   48  H15 UNL     1      -4.965  -2.615  -1.442  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.421  -1.244   1.275  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.589  -2.778   0.976  1.00  0.00           H  
HETATM   51  H18 UNL     1      -6.578  -3.245  -0.316  1.00  0.00           H  
HETATM   52  H19 UNL     1      -7.007  -0.782  -0.657  1.00  0.00           H  
HETATM   53  H20 UNL     1      -6.390  -1.106  -3.330  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.008   0.363  -2.685  1.00  0.00           H  
HETATM   55  H22 UNL     1      -7.136   1.859  -1.518  1.00  0.00           H  
HETATM   56  H23 UNL     1      -5.560   0.926   0.266  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.521   2.907  -0.089  1.00  0.00           H  
HETATM   58  H25 UNL     1      -0.052   2.117   2.032  1.00  0.00           H  
HETATM   59  H26 UNL     1       0.880   1.979  -0.955  1.00  0.00           H  
HETATM   60  H27 UNL     1       3.148   2.553  -0.052  1.00  0.00           H  
HETATM   61  H28 UNL     1       1.812   3.532   2.709  1.00  0.00           H  
HETATM   62  H29 UNL     1       4.351   0.980   1.747  1.00  0.00           H  
HETATM   63  H30 UNL     1       4.164   2.367   2.821  1.00  0.00           H  
HETATM   64  H31 UNL     1       3.866  -0.221   3.590  1.00  0.00           H  
HETATM   65  H32 UNL     1       1.127   0.067   2.539  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   33   43
CONECT    9   10
CONECT   10   11   11   44
CONECT   11   12   25
CONECT   12   13   45   46
CONECT   13   14
CONECT   14   15   23   47
CONECT   15   16
CONECT   16   17   19   48
CONECT   17   18   49   50
CONECT   18   51
CONECT   19   20   21   52
CONECT   20   53
CONECT   21   22   23   54
CONECT   22   55
CONECT   23   24   56
CONECT   24   57
CONECT   25   26   33   58
CONECT   26   27   28   59
CONECT   27   28
CONECT   28   29   60
CONECT   29   30   31   33
CONECT   30   61
CONECT   31   32   62   63
CONECT   32   64
CONECT   33   65
END

HMDB0035635
     RDKit          3D
Kanokoside A
 65 68  0  0  0  0  0  0  0  0999 V2000
    5.4777   -2.7001   -1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -1.5743   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768   -1.2073   -1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -0.3906   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -0.8282   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -1.9915    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    0.0723   -0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.2338    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.3141   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -0.2588   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.6589    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    0.9360    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    0.2056    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    0.2238   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295   -1.0200   -1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -1.6547   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355   -2.0566    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997   -2.6904    0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041   -0.9021   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7624   -1.5253   -2.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    0.4918   -1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8272    1.2197   -2.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    1.0492   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793    2.3866   -0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.4949    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    2.2905    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    3.5364    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    2.5239    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.7722    1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    2.5865    2.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    1.4070    2.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    0.6812    3.6418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.6255    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -2.2882   -2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381   -3.1708   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -3.4970   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -1.8958   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280   -0.4954   -2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9678   -2.1114   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1767   -0.7741   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.0107   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    0.3908   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -1.3065    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.9203   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.7374    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    2.0539    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    0.8123   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -2.6148   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207   -1.2440    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -2.7784    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5777   -3.2447   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0067   -0.7819   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3905   -1.1058   -3.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075    0.3633   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363    1.8594   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597    0.9260    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    2.9071   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524    2.1168    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    1.9792   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.5527   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    3.5323    2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    0.9803    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    2.3673    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -0.2211    3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.0675    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  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
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 29 33  1  0
 33  8  1  0
 23 14  1  0
 33 25  1  0
 28 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 28 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(Dimethylamino)-4-methyl-N-[3-(1-methylethyl)-7-(1-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]-hexadeca-10,12,14,15-tetraen-4-yl]pentanamide, 9ci	HMDB
Ceanothamine b	HMDB
5-Hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₁H₃₂O₁₂

Average Molecular Weight

476.4716

Monoisotopic Molecular Weight

476.189376488

IUPAC Name

5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate

Traditional Name

5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate

CAS Registry Number

64703-85-1

SMILES

CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12

InChI Identifier

InChI=1S/C21H32O12/c1-8(2)3-11(24)32-19-13-12(17-18(33-17)21(13,28)7-23)9(5-29-19)6-30-20-16(27)15(26)14(25)10(4-22)31-20/h5,8,10,12-20,22-23,25-28H,3-4,6-7H2,1-2H3

InChI Key

CHSDMOZSQFIUGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alkyl aryl ether
N-acyl-amine
Fatty amide
Fatty acyl
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Amino acid or derivatives
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035635)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035635)

Source

Endogenous

Endogenous (HMDB: HMDB0035635)

Plant

Plant (HMDB: HMDB0035635)

Exogenous

Food

Food (HMDB: HMDB0035635)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035635)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035635)

Nutrient

Nutrient (HMDB: HMDB0035635)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035635)

Emulsifier (HMDB: HMDB0035635)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	58 - 62 °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	16.6 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	187.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.18 m³·mol⁻¹	ChemAxon
Polarizability	46.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.147	31661259
DarkChem	[M-H]-	202.511	31661259
DeepCCS	[M-2H]-	244.189	30932474
DeepCCS	[M+Na]+	219.418	30932474
AllCCS	[M+H]+	207.3	32859911
AllCCS	[M+H-H2O]+	205.5	32859911
AllCCS	[M+NH4]+	208.8	32859911
AllCCS	[M+Na]+	209.3	32859911
AllCCS	[M-H]-	205.7	32859911
AllCCS	[M+Na-2H]-	206.3	32859911
AllCCS	[M+HCOO]-	207.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanokoside A	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12	3548.7	Standard polar	33892256
Kanokoside A	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12	3427.8	Standard non polar	33892256
Kanokoside A	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12	3690.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanokoside A,1TMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12	3499.4	Semi standard non polar	33892256
Kanokoside A,1TMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C3OC3C(O)(CO)C12	3484.6	Semi standard non polar	33892256
Kanokoside A,1TMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C3OC3C(O)(CO)C12	3450.1	Semi standard non polar	33892256
Kanokoside A,1TMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C3OC3C(O)(CO)C12	3486.3	Semi standard non polar	33892256
Kanokoside A,1TMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3479.3	Semi standard non polar	33892256
Kanokoside A,1TMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3471.4	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2C3OC3C(O)(CO)C12	3416.0	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #10	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(O)(CO)C12	3397.1	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #11	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3357.6	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #12	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3334.4	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #13	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3396.3	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #14	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3383.3	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #15	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3381.1	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2C3OC3C(O)(CO)C12	3367.3	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2C3OC3C(O)(CO)C12	3419.4	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3379.1	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3368.1	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C3OC3C(O)(CO)C12	3383.3	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #7	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C3OC3C(O)(CO)C12	3396.1	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #8	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3391.1	Semi standard non polar	33892256
Kanokoside A,2TMS,isomer #9	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3372.2	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C3OC3C(O)(CO)C12	3314.9	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #10	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3293.0	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #11	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(O)(CO)C12	3325.4	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #12	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3281.2	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #13	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3256.8	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #14	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3306.6	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #15	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3286.1	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #16	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3300.6	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #17	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3294.5	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #18	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3267.1	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #19	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3255.7	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C3OC3C(O)(CO)C12	3361.8	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #20	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3303.7	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3311.9	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3299.1	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(O)(CO)C12	3325.0	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3266.4	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #7	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3249.2	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #8	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3318.7	Semi standard non polar	33892256
Kanokoside A,3TMS,isomer #9	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3305.7	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(O)(CO)C12	3312.2	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #10	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3234.6	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #11	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3197.8	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #12	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3160.3	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #13	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3169.8	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #14	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3202.9	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #15	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3178.1	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3204.5	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3180.2	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3283.1	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3252.7	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3228.9	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #7	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3214.7	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #8	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3191.9	Semi standard non polar	33892256
Kanokoside A,4TMS,isomer #9	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3176.6	Semi standard non polar	33892256
Kanokoside A,5TMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(CO)(O[Si](C)(C)C)C12	3197.3	Semi standard non polar	33892256
Kanokoside A,5TMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(O)(CO[Si](C)(C)C)C12	3166.2	Semi standard non polar	33892256
Kanokoside A,5TMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3165.7	Semi standard non polar	33892256
Kanokoside A,5TMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3214.6	Semi standard non polar	33892256
Kanokoside A,5TMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3169.6	Semi standard non polar	33892256
Kanokoside A,5TMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C3OC3C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3094.8	Semi standard non polar	33892256
Kanokoside A,1TBDMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12	3701.8	Semi standard non polar	33892256
Kanokoside A,1TBDMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C3OC3C(O)(CO)C12	3724.9	Semi standard non polar	33892256
Kanokoside A,1TBDMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C3OC3C(O)(CO)C12	3691.1	Semi standard non polar	33892256
Kanokoside A,1TBDMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(O)(CO)C12	3718.0	Semi standard non polar	33892256
Kanokoside A,1TBDMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(CO)(O[Si](C)(C)C(C)(C)C)C12	3721.6	Semi standard non polar	33892256
Kanokoside A,1TBDMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(O)(CO[Si](C)(C)C(C)(C)C)C12	3691.9	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C3OC3C(O)(CO)C12	3832.4	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #10	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(O)(CO)C12	3835.0	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #11	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C3OC3C(CO)(O[Si](C)(C)C(C)(C)C)C12	3821.6	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #12	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C3OC3C(O)(CO[Si](C)(C)C(C)(C)C)C12	3791.3	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #13	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(CO)(O[Si](C)(C)C(C)(C)C)C12	3840.7	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #14	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(O)(CO[Si](C)(C)C(C)(C)C)C12	3808.5	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #15	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C12	3840.5	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C3OC3C(O)(CO)C12	3807.4	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(O)(CO)C12	3829.2	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2C3OC3C(CO)(O[Si](C)(C)C(C)(C)C)C12	3821.2	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2C3OC3C(O)(CO[Si](C)(C)C(C)(C)C)C12	3810.1	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2C3OC3C(O)(CO)C12	3822.0	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #7	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(O)(CO)C12	3831.9	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #8	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C3OC3C(CO)(O[Si](C)(C)C(C)(C)C)C12	3844.0	Semi standard non polar	33892256
Kanokoside A,2TBDMS,isomer #9	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C3OC3C(O)(CO[Si](C)(C)C(C)(C)C)C12	3818.0	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2C3OC3C(O)(CO)C12	3948.6	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #10	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2C3OC3C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C12	3956.9	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #11	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(O)(CO)C12	3928.5	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #12	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2C3OC3C(CO)(O[Si](C)(C)C(C)(C)C)C12	3939.2	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #13	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2C3OC3C(O)(CO[Si](C)(C)C(C)(C)C)C12	3924.4	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #14	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(CO)(O[Si](C)(C)C(C)(C)C)C12	3949.0	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #15	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(O)(CO[Si](C)(C)C(C)(C)C)C12	3932.2	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #16	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C3OC3C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C12	3968.7	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #17	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(CO)(O[Si](C)(C)C(C)(C)C)C12	3948.5	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #18	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(O)(CO[Si](C)(C)C(C)(C)C)C12	3934.1	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #19	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C3OC3C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C12	3949.9	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(O)(CO)C12	3977.7	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #20	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C12	3958.3	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C3OC3C(CO)(O[Si](C)(C)C(C)(C)C)C12	3962.1	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C3OC3C(O)(CO[Si](C)(C)C(C)(C)C)C12	3959.7	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(O)(CO)C12	3959.4	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C3OC3C(CO)(O[Si](C)(C)C(C)(C)C)C12	3954.0	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #7	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C3OC3C(O)(CO[Si](C)(C)C(C)(C)C)C12	3951.0	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #8	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(CO)(O[Si](C)(C)C(C)(C)C)C12	3958.1	Semi standard non polar	33892256
Kanokoside A,3TBDMS,isomer #9	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C3OC3C(O)(CO[Si](C)(C)C(C)(C)C)C12	3953.9	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 - Kanokoside A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-6212900000-babf08ecda60ae87b187	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanokoside A GC-MS (3 TMS) - 70eV, Positive	splash10-0a6s-7120019000-8b9fe8dd080ba91de300	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanokoside A 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 - Kanokoside A 10V, Positive-QTOF	splash10-0571-7253900000-012586d9ffe5901d7ed9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanokoside A 20V, Positive-QTOF	splash10-052u-9242100000-ddcd426e68959dffd0c1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanokoside A 40V, Positive-QTOF	splash10-06r7-9341100000-dc132cced384059bbcd1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanokoside A 10V, Negative-QTOF	splash10-001i-9101400000-acfe048f0d210f52f075	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanokoside A 20V, Negative-QTOF	splash10-06z9-9626200000-c7a56880f07b8c79a673	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanokoside A 40V, Negative-QTOF	splash10-008c-9410000000-5e62c452b26ee725461b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanokoside A 10V, Negative-QTOF	splash10-004i-0005900000-484bdb2cc56d1278cefe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanokoside A 20V, Negative-QTOF	splash10-0a4i-7009400000-8009d12a3fbe11b22f2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanokoside A 40V, Negative-QTOF	splash10-052g-9131100000-65b24b9fdb9144fa8c0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanokoside A 10V, Positive-QTOF	splash10-00or-0049500000-88e7f25224542819f2dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanokoside A 20V, Positive-QTOF	splash10-056u-2269700000-747bb4d121f0eba7c8c0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanokoside A 40V, Positive-QTOF	splash10-0pdu-9016400000-86865e8d84816430b79c	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316533

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Kanokoside A (HMDB0035635)

MOL for HMDB0035635 (Kanokoside A)

3D MOL for HMDB0035635 (Kanokoside A)

3D SDF for HMDB0035635 (Kanokoside A)

3D-SDF for HMDB0035635 (Kanokoside A)

PDB for HMDB0035635 (Kanokoside A)

3D PDB for HMDB0035635 (Kanokoside A)

SMILES for HMDB0035635 (Kanokoside A)

INCHI for HMDB0035635 (Kanokoside A)

Structure for HMDB0035635 (Kanokoside A)

3D Structure for HMDB0035635 (Kanokoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra