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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:53 UTC

Update Date

2022-03-07 02:53:28 UTC

HMDB ID

HMDB0032798

Secondary Accession Numbers

HMDB32798

Metabolite Identification

Common Name

(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol

Description

(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol.

Structure

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


  Mrv0541 05061306422D          

 30 31  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5074   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4987   -1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1662   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9467   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7537   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6918   -1.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3336   -1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    0.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  1  0  0  0  0
 26 18  1  0  0  0  0
 27  9  1  0  0  0  0
 27 19  1  0  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30 17  1  0  0  0  0
 30 20  1  0  0  0  0
M  END

HMDB0032798
     RDKit          3D
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol
 70 71  0  0  0  0  0  0  0  0999 V2000
    6.6459    2.7732    2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    1.8369    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    2.1158    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    1.2259    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -0.2175    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -0.6981    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -0.1085   -0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -0.4261   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -1.1085   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -0.7786   -1.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -1.3115   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -2.0641   -2.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -2.7681   -3.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   -3.9147   -2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -4.5981   -2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -1.8831   -2.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -2.2881   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -0.4243   -2.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    0.0377   -4.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -0.2004   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    0.1403   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    1.3702   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    1.3082    1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    0.6605    1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985    1.3837    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    2.4244    2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    0.4329    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -0.3600    2.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    2.0591    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    1.9842   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9616    3.1423    3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4367    2.1710    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    3.5716    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    2.0569    3.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    0.7868    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921    2.0140    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    3.2050    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.4082    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    1.4908    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -0.5057    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.8134    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421   -1.8076    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -0.5658   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -0.8857   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.6541   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -2.1716   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -0.6807    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -1.9144   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -3.2572   -4.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -3.6878   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -4.6450   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -5.0339   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -1.9761   -3.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308   -2.6571   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -2.9794   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.3605   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    0.1172   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    0.0582   -4.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    0.7154   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    2.0192   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -0.3611    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    0.6443    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    3.3400    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    2.0802    3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008    2.6133    2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -0.2149    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823    1.0356    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -0.1226    3.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    3.1190    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    2.7943   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 20 11  1  0
 29 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 24 61  1  0
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 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
M  END


  Mrv0541 05061306422D          

 30 31  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5074   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4987   -1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1662   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9467   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7537   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6918   -1.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3336   -1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    0.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  1  0  0  0  0
 26 18  1  0  0  0  0
 27  9  1  0  0  0  0
 27 19  1  0  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30 17  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032798

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O9/c1-4-5-6-7-14(24)8-9-27-19-17(16(25)13(2)15(10-22)29-19)30-20-18(26)21(3,11-23)12-28-20/h13-20,22-26H,4-12H2,1-3H3

> <INCHI_KEY>
WKMBZTIVAJAWBA-UHFFFAOYSA-N

> <FORMULA>
C21H40O9

> <MOLECULAR_WEIGHT>
436.5369

> <EXACT_MASS>
436.267232878

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
48.33328475998367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxy}-6-(hydroxymethyl)-2-[(3-hydroxyoctyl)oxy]-5-methyloxan-4-ol

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.393899572666666

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.691009557827556

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.791486867040991

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7170337535333298

> <JCHEM_POLAR_SURFACE_AREA>
138.07

> <JCHEM_REFRACTIVITY>
107.82259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxy}-6-(hydroxymethyl)-2-[(3-hydroxyoctyl)oxy]-5-methyloxan-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032798
     RDKit          3D
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol
 70 71  0  0  0  0  0  0  0  0999 V2000
    6.6459    2.7732    2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    1.8369    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    2.1158    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    1.2259    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -0.2175    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -0.6981    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -0.1085   -0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -0.4261   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -1.1085   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -0.7786   -1.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -1.3115   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -2.0641   -2.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -2.7681   -3.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   -3.9147   -2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -4.5981   -2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -1.8831   -2.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -2.2881   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -0.4243   -2.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    0.0377   -4.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -0.2004   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    0.1403   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    1.3702   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    1.3082    1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    0.6605    1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985    1.3837    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    2.4244    2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    0.4329    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -0.3600    2.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    2.0591    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    1.9842   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9616    3.1423    3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4367    2.1710    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    3.5716    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    2.0569    3.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    0.7868    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921    2.0140    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    3.2050    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.4082    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    1.4908    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -0.5057    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.8134    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421   -1.8076    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -0.5658   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -0.8857   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.6541   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -2.1716   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -0.6807    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -1.9144   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -3.2572   -4.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -3.6878   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -4.6450   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -5.0339   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -1.9761   -3.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308   -2.6571   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -2.9794   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.3605   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    0.1172   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    0.0582   -4.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    0.7154   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    2.0192   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -0.3611    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    0.6443    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    3.3400    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    2.0802    3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008    2.6133    2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -0.2149    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823    1.0356    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -0.1226    3.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    3.1190    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    2.7943   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 20 11  1  0
 29 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  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       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.080  -2.478   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.198  -3.316   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.444  -0.518   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.167  -1.532   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.674  -1.852   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.339   7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      23.691  -3.637   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      25.340   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      23.023  -2.562   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      25.413   0.626   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      21.339   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   13                                                            
CONECT    3   21                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   14                                                       
CONECT    8    9   14                                                       
CONECT    9    8   27                                                       
CONECT   10   15   22                                                       
CONECT   11   21   23                                                       
CONECT   12   21   28                                                       
CONECT   13    2   15   16                                                  
CONECT   14    7    8   24                                                  
CONECT   15   10   13   29                                                  
CONECT   16   13   17   25                                                  
CONECT   17   16   19   30                                                  
CONECT   18   20   21   26                                                  
CONECT   19   17   27   29                                                  
CONECT   20   18   28   30                                                  
CONECT   21    3   11   12   18                                             
CONECT   22   10                                                            
CONECT   23   11                                                            
CONECT   24   14                                                            
CONECT   25   16                                                            
CONECT   26   18                                                            
CONECT   27    9   19                                                       
CONECT   28   12   20                                                       
CONECT   29   15   19                                                       
CONECT   30   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0032798
HETATM    1  C1  UNL     1       6.646   2.773   2.143  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.458   1.837   2.394  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.411   2.116   1.340  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.233   1.226   1.557  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.522  -0.217   1.480  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.035  -0.698   0.175  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.229  -0.109  -0.183  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.074  -0.426  -0.968  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.725  -1.108  -0.758  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.959  -0.779  -1.844  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.332  -1.311  -1.838  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.511  -2.064  -2.973  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.691  -2.768  -3.002  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.631  -3.915  -2.039  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.871  -4.598  -2.103  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.902  -1.883  -2.835  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.783  -2.288  -1.674  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.505  -0.424  -2.724  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.248   0.038  -4.037  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.344  -0.200  -1.826  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.760   0.140  -0.554  1.00  0.00           O  
HETATM   22  C16 UNL     1      -1.417   1.370  -0.088  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.687   1.308   1.117  1.00  0.00           O  
HETATM   24  C17 UNL     1      -1.607   0.661   1.955  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.898   1.384   1.762  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.196   2.424   2.795  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.073   0.433   1.628  1.00  0.00           C  
HETATM   28  O8  UNL     1      -4.223  -0.360   2.744  1.00  0.00           O  
HETATM   29  C21 UNL     1      -2.671   2.059   0.415  1.00  0.00           C  
HETATM   30  O9  UNL     1      -3.741   1.984  -0.432  1.00  0.00           O  
HETATM   31  H1  UNL     1       6.962   3.142   3.140  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.437   2.171   1.649  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.349   3.572   1.450  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.993   2.057   3.375  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.781   0.787   2.311  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.892   2.014   0.351  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.079   3.205   1.437  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.781   1.408   2.584  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.380   1.491   0.873  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.261  -0.506   2.266  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.606  -0.813   1.774  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.142  -1.808   0.244  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.568  -0.566  -1.009  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.543  -0.886  -1.873  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.955   0.654  -1.165  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.877  -2.172  -0.589  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.321  -0.681   0.200  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.410  -1.914  -0.917  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.714  -3.257  -4.028  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.348  -3.688  -1.018  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.868  -4.645  -2.434  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.052  -5.034  -1.229  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.522  -1.976  -3.749  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.231  -2.657  -0.801  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.591  -2.979  -2.019  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.342  -1.361  -1.350  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.413   0.117  -2.398  1.00  0.00           H  
HETATM   58  H28 UNL     1      -3.059   0.058  -4.579  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.793   0.715  -2.202  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.846   2.019  -0.744  1.00  0.00           H  
HETATM   61  H31 UNL     1      -1.727  -0.361   1.508  1.00  0.00           H  
HETATM   62  H32 UNL     1      -1.280   0.644   2.998  1.00  0.00           H  
HETATM   63  H33 UNL     1      -2.628   3.340   2.551  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.798   2.080   3.783  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.301   2.613   2.856  1.00  0.00           H  
HETATM   66  H36 UNL     1      -3.974  -0.215   0.729  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.982   1.036   1.473  1.00  0.00           H  
HETATM   68  H38 UNL     1      -4.991  -0.123   3.315  1.00  0.00           H  
HETATM   69  H39 UNL     1      -2.393   3.119   0.602  1.00  0.00           H  
HETATM   70  H40 UNL     1      -3.868   2.794  -0.992  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11
CONECT   11   12   20   48
CONECT   12   13
CONECT   13   14   16   49
CONECT   14   15   50   51
CONECT   15   52
CONECT   16   17   18   53
CONECT   17   54   55   56
CONECT   18   19   20   57
CONECT   19   58
CONECT   20   21   59
CONECT   21   22
CONECT   22   23   29   60
CONECT   23   24
CONECT   24   25   61   62
CONECT   25   26   27   29
CONECT   26   63   64   65
CONECT   27   28   66   67
CONECT   28   68
CONECT   29   30   69
CONECT   30   70
END

HMDB0032798
     RDKit          3D
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol
 70 71  0  0  0  0  0  0  0  0999 V2000
    6.6459    2.7732    2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    1.8369    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    2.1158    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    1.2259    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -0.2175    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -0.6981    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -0.1085   -0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -0.4261   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -1.1085   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -0.7786   -1.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -1.3115   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -2.0641   -2.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -2.7681   -3.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   -3.9147   -2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -4.5981   -2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -1.8831   -2.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -2.2881   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -0.4243   -2.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    0.0377   -4.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -0.2004   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    0.1403   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    1.3702   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    1.3082    1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    0.6605    1.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985    1.3837    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    2.4244    2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    0.4329    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -0.3600    2.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    2.0591    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    1.9842   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9616    3.1423    3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4367    2.1710    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    3.5716    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931    2.0569    3.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    0.7868    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921    2.0140    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    3.2050    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.4082    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    1.4908    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -0.5057    2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.8134    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421   -1.8076    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -0.5658   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -0.8857   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.6541   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -2.1716   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -0.6807    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -1.9144   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -3.2572   -4.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -3.6878   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -4.6450   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -5.0339   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -1.9761   -3.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308   -2.6571   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -2.9794   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.3605   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    0.1172   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    0.0582   -4.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    0.7154   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    2.0192   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -0.3611    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    0.6443    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    3.3400    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    2.0802    3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008    2.6133    2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -0.2149    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823    1.0356    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -0.1226    3.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    3.1190    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    2.7943   -0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 20 11  1  0
 29 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₄₀O₉

Average Molecular Weight

436.5369

Monoisotopic Molecular Weight

436.267232878

IUPAC Name

3-{[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxy}-6-(hydroxymethyl)-2-[(3-hydroxyoctyl)oxy]-5-methyloxan-4-ol

Traditional Name

3-{[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxy}-6-(hydroxymethyl)-2-[(3-hydroxyoctyl)oxy]-5-methyloxan-4-ol

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O

InChI Identifier

InChI=1S/C21H40O9/c1-4-5-6-7-14(24)8-9-27-19-17(16(25)13(2)15(10-22)29-19)30-20-18(26)21(3,11-23)12-28-20/h13-20,22-26H,4-12H2,1-3H3

InChI Key

WKMBZTIVAJAWBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Oxane
Monosaccharide
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032798)

Biofluid or Excreta

Urine (HMDB: HMDB0032798)

Cellular substructure

Extracellular (HMDB: HMDB0032798)
Cytoplasm (HMDB: HMDB0032798)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032798)

Source

Endogenous

Endogenous (HMDB: HMDB0032798)

Plant

Plant (HMDB: HMDB0032798)

Animal

Animal (HMDB: HMDB0032798)

Exogenous

Food

Food (HMDB: HMDB0032798)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032798)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032798)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032798)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032798)

Nutrient

Nutrient (HMDB: HMDB0032798)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4 g/L	ALOGPS
logP	0.68	ALOGPS
logP	0.39	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.79	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	107.82 m³·mol⁻¹	ChemAxon
Polarizability	48.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	203.572	31661259
DarkChem	[M-H]-	197.129	31661259
DeepCCS	[M+H]+	207.52	30932474
DeepCCS	[M-H]-	204.898	30932474
DeepCCS	[M-2H]-	239.578	30932474
DeepCCS	[M+Na]+	215.517	30932474
AllCCS	[M+H]+	206.4	32859911
AllCCS	[M+H-H2O]+	204.4	32859911
AllCCS	[M+NH4]+	208.1	32859911
AllCCS	[M+Na]+	208.6	32859911
AllCCS	[M-H]-	205.4	32859911
AllCCS	[M+Na-2H]-	206.6	32859911
AllCCS	[M+HCOO]-	208.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol	CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O	2955.1	Standard polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol	CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O	3070.4	Standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol	CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O	3056.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TMS,isomer #1	CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C	3099.5	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TMS,isomer #2	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O	3129.1	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TMS,isomer #3	CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O	3102.3	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TMS,isomer #4	CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O	3102.0	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TMS,isomer #5	CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C	3141.5	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #1	CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C	3033.0	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #10	CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C	3029.6	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #2	CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C	3006.4	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #3	CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O)O[Si](C)(C)C	3016.3	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #4	CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C)O[Si](C)(C)C	3033.0	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #5	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O	3035.0	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #6	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O	3029.4	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #7	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C	3050.0	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #8	CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O	3011.8	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TMS,isomer #9	CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C	3041.6	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #1	CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C	2925.5	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #10	CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C	2938.4	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #2	CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O)O[Si](C)(C)C	2913.8	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #3	CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C)O[Si](C)(C)C	2920.6	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #4	CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O)O[Si](C)(C)C	2908.4	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #5	CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C)O[Si](C)(C)C	2915.4	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #6	CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2909.3	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #7	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O	2936.0	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #8	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C	2950.3	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TMS,isomer #9	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C	2939.0	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TMS,isomer #1	CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O)O[Si](C)(C)C	2855.4	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TMS,isomer #2	CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C)O[Si](C)(C)C	2847.9	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TMS,isomer #3	CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2840.5	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TMS,isomer #4	CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2818.9	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TMS,isomer #5	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C	2878.7	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,5TMS,isomer #1	CCCCCC(CCOC1OC(CO[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2820.3	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TBDMS,isomer #1	CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C(C)(C)C	3344.7	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TBDMS,isomer #2	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O	3351.7	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TBDMS,isomer #3	CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O	3344.5	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TBDMS,isomer #4	CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O	3335.6	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,1TBDMS,isomer #5	CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C	3372.1	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #1	CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C(C)(C)C	3500.4	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #10	CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3506.9	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #2	CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C(C)(C)C	3489.8	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #3	CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3500.8	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #4	CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3508.6	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #5	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O	3500.4	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #6	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O	3499.5	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #7	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C	3510.4	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #8	CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O	3484.0	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,2TBDMS,isomer #9	CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C	3508.5	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #1	CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O)O[Si](C)(C)C(C)(C)C	3654.7	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #10	CCCCCC(O)CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3667.9	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #2	CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3655.8	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #3	CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3650.4	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #4	CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3654.9	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #5	CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3662.6	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #6	CCCCCC(CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3658.0	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #7	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O	3666.7	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #8	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C	3671.4	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,3TBDMS,isomer #9	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3667.1	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TBDMS,isomer #1	CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3825.9	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TBDMS,isomer #2	CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3814.6	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TBDMS,isomer #3	CCCCCC(CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3818.3	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TBDMS,isomer #4	CCCCCC(CCOC1OC(CO)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3830.0	Semi standard non polar	33892256
(R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol,4TBDMS,isomer #5	CCCCCC(O)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(C)(CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3861.9	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 - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0670-9775800000-3d8f8f2b54b828d86110	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol GC-MS (3 TMS) - 70eV, Positive	splash10-0019-6600259000-fd69045a924ad955e9dc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 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 - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 10V, Positive-QTOF	splash10-0gbi-1962800000-fb1f2447432d2e98b2ae	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 20V, Positive-QTOF	splash10-002s-1961100000-b1d5b533bedef05941fa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 40V, Positive-QTOF	splash10-0uy0-5930000000-c7984e118352fe23fdec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 10V, Negative-QTOF	splash10-000i-2974800000-b393697770a289987a45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 20V, Negative-QTOF	splash10-05n1-1952100000-481b9a6e180f8a6828e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 40V, Negative-QTOF	splash10-00mk-9800000000-a1950341fd8e1450cf0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 10V, Positive-QTOF	splash10-00kr-0310900000-89b63ec7f57f02d05414	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 20V, Positive-QTOF	splash10-0gw3-7921700000-d76b032ecd3929b19c11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 40V, Positive-QTOF	splash10-052f-9201000000-acfcc5988a17fbf99df1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 10V, Negative-QTOF	splash10-000i-0310900000-8c37673e6dcfdf69c069	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 20V, Negative-QTOF	splash10-004r-3931300000-0e1990d9512a00325851	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol 40V, Negative-QTOF	splash10-0a6u-9721000000-083b58869e9b51edeefa	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010770

KNApSAcK ID

Not Available

Chemspider ID

35013495

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751312

PDB ID

Not Available

ChEBI ID

173292

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 ]
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Showing metabocard for (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol (HMDB0032798)

MOL for HMDB0032798 ((R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol)

3D MOL for HMDB0032798 ((R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol)

3D SDF for HMDB0032798 ((R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol)

3D-SDF for HMDB0032798 ((R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol)

PDB for HMDB0032798 ((R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol)

3D PDB for HMDB0032798 ((R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol)

SMILES for HMDB0032798 ((R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol)

INCHI for HMDB0032798 ((R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol)

Structure for HMDB0032798 ((R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol)

3D Structure for HMDB0032798 ((R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra