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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:52 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029348

Secondary Accession Numbers

HMDB29348

Metabolite Identification

Common Name

Neryl arabinofuranosyl-glucoside

Description

Neryl arabinofuranosyl-glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Neryl arabinofuranosyl-glucoside.

Structure

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

  Mrv0541 02241208302D          

 31 32  0  0  0  0            999 V2000
    4.5204    3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    1.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    0.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -2.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -0.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -1.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354   -2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -2.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -2.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -3.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -1.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

HMDB0029348
     RDKit          3D
Neryl arabinofuranosyl-glucoside
 67 68  0  0  0  0  0  0  0  0999 V2000
    4.8411    0.9393    2.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    1.4519    1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    2.5956    2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    0.9151    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    1.4357   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    0.2641   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -0.7786   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -0.4654   -2.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.9842   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -2.6952    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -2.2850    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -2.1274    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -0.9471    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -0.6340    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    0.7261    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    0.9702    0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395    1.0103   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    2.3318   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    2.4379   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    3.4801   -3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    3.0802   -3.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    1.0750   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    1.0744   -3.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    0.1513   -1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -0.9591   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -1.6343    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -1.4462    3.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -3.0299    1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -3.3865    3.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -3.3223    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -3.8127   -0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732    1.2499    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    1.2242    3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -0.1758    2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    3.4012    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    2.3111    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    3.0099    3.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    0.0887    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    2.1962    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    1.8715   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    0.7030   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    0.0019    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -0.2786   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.4378   -2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466   -1.3534   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -2.6631   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -3.0791    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -3.7194   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -2.3092   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -0.5191    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    0.9726    2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    1.5365    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504    0.8159   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316    2.7460   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    4.3911   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281    3.7348   -3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    3.6366   -4.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    0.7570   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    1.6934   -4.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -0.1724   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -1.0104   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -1.5032    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -0.9155    3.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -3.6881    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -2.5998    3.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -4.1299    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -3.0933   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
M  END

  Mrv0541 02241208302D          

 31 32  0  0  0  0            999 V2000
    4.5204    3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    1.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    0.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -2.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -0.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -1.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354   -2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -2.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -2.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -3.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -1.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029348

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C/COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7-

> <INCHI_KEY>
AWDKYYYAAQQLEF-GHXNOFRVSA-N

> <FORMULA>
C21H36O10

> <MOLECULAR_WEIGHT>
448.5045

> <EXACT_MASS>
448.230847372

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.80424091418533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.40895305333333265

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.490305557703614

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.942516428332919

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
110.04619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029348
     RDKit          3D
Neryl arabinofuranosyl-glucoside
 67 68  0  0  0  0  0  0  0  0999 V2000
    4.8411    0.9393    2.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    1.4519    1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    2.5956    2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    0.9151    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    1.4357   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    0.2641   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -0.7786   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -0.4654   -2.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.9842   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -2.6952    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -2.2850    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -2.1274    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -0.9471    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -0.6340    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    0.7261    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    0.9702    0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395    1.0103   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    2.3318   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    2.4379   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    3.4801   -3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    3.0802   -3.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    1.0750   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    1.0744   -3.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    0.1513   -1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -0.9591   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -1.6343    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -1.4462    3.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -3.0299    1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -3.3865    3.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -3.3223    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -3.8127   -0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732    1.2499    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    1.2242    3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -0.1758    2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    3.4012    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    2.3111    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    3.0099    3.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    0.0887    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    2.1962    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    1.8715   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    0.7030   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    0.0019    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -0.2786   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.4378   -2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466   -1.3534   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -2.6631   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -3.0791    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -3.7194   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -2.3092   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -0.5191    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    0.9726    2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    1.5365    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504    0.8159   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316    2.7460   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    4.3911   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281    3.7348   -3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    3.6366   -4.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    0.7570   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    1.6934   -4.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -0.1724   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -1.0104   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -1.5032    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -0.9155    3.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -3.6881    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -2.5998    3.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -4.1299    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -3.0933   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.438   6.249   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.438   4.709   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.773   3.939   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.106   3.939   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.771   4.709   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.439   3.939   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.104   4.709   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.104   6.249   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.770   3.939   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.770   2.399   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.438   1.629   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.438  -4.531   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.897  -0.681   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.897  -2.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.438  -2.991   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.770  -2.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.770  -0.681   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.438   0.089   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.232  -2.991   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.564  -2.221   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.104   0.089   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.104  -2.991   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.773  -4.593   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.565  -4.842   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.058  -4.521   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.899  -2.991   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.305  -2.365   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.334  -3.510   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.916  -5.553   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -7.191  -6.249   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.867  -3.348   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   18                                                       
CONECT   12   15                                                            
CONECT   13   14   18                                                       
CONECT   14   13   15   19                                                  
CONECT   15   12   14   16                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   11   13   17                                                  
CONECT   19   14   20                                                       
CONECT   20   19   26                                                       
CONECT   21   17                                                            
CONECT   22   16                                                            
CONECT   23   31                                                            
CONECT   24   25   28   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   20   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   24   27   31                                                  
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   28                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0029348
HETATM    1  C1  UNL     1       4.841   0.939   2.949  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.933   1.452   1.869  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.033   2.596   2.192  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.920   0.915   0.662  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.023   1.436  -0.375  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.066   0.264  -0.817  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.972  -0.779  -1.320  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.966  -0.465  -2.420  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.957  -1.984  -0.849  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.205  -2.695   0.142  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.204  -2.285   0.898  1.00  0.00           O  
HETATM   12  C11 UNL     1      -0.065  -2.127   0.307  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.644  -0.947   0.474  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.333  -0.634   1.577  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.968   0.726   1.457  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.795   0.970   0.419  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.239   1.010  -0.820  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.290   2.332  -1.352  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.545   2.438  -1.932  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.457   3.480  -3.027  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.512   3.080  -3.978  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.888   1.075  -2.481  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.832   1.074  -3.870  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.855   0.151  -1.862  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.480  -0.959  -1.351  1.00  0.00           O  
HETATM   26  C19 UNL     1      -2.392  -1.634   1.893  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.765  -1.446   3.245  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.894  -3.030   1.783  1.00  0.00           C  
HETATM   29  O9  UNL     1      -1.322  -3.387   3.029  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.943  -3.322   0.688  1.00  0.00           C  
HETATM   31  O10 UNL     1      -1.651  -3.813  -0.407  1.00  0.00           O  
HETATM   32  H1  UNL     1       5.873   1.250   2.750  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.471   1.224   3.950  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.798  -0.176   2.901  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.230   3.401   1.464  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.962   2.311   2.113  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.266   3.010   3.190  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.574   0.089   0.439  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.334   2.196   0.047  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.500   1.871  -1.250  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.397   0.703  -1.538  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.650   0.002   0.179  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.934  -0.279  -1.924  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.670   0.438  -2.971  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.047  -1.353  -3.057  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.757  -2.663  -1.346  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.012  -3.079   0.894  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.967  -3.719  -0.350  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.125  -2.309  -0.769  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.652  -0.519   2.493  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.560   0.973   2.398  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.162   1.537   1.500  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.150   0.816  -0.758  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.332   2.746  -1.233  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.005   4.391  -2.536  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.428   3.735  -3.463  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.537   3.637  -4.778  1.00  0.00           H  
HETATM   58  H27 UNL     1      -4.923   0.757  -2.188  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.534   1.693  -4.179  1.00  0.00           H  
HETATM   60  H29 UNL     1      -2.111  -0.172  -2.642  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.388  -1.010  -1.695  1.00  0.00           H  
HETATM   62  H31 UNL     1      -3.255  -1.503   1.241  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.089  -0.915   3.710  1.00  0.00           H  
HETATM   64  H33 UNL     1      -2.813  -3.688   1.719  1.00  0.00           H  
HETATM   65  H34 UNL     1      -0.961  -2.600   3.488  1.00  0.00           H  
HETATM   66  H35 UNL     1      -0.251  -4.130   0.990  1.00  0.00           H  
HETATM   67  H36 UNL     1      -1.664  -3.093  -1.086  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9    9
CONECT    8   43   44   45
CONECT    9   10   46
CONECT   10   11   47   48
CONECT   11   12
CONECT   12   13   30   49
CONECT   13   14
CONECT   14   15   26   50
CONECT   15   16   51   52
CONECT   16   17
CONECT   17   18   24   53
CONECT   18   19
CONECT   19   20   22   54
CONECT   20   21   55   56
CONECT   21   57
CONECT   22   23   24   58
CONECT   23   59
CONECT   24   25   60
CONECT   25   61
CONECT   26   27   28   62
CONECT   27   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   66
CONECT   31   67
END

HMDB0029348
     RDKit          3D
Neryl arabinofuranosyl-glucoside
 67 68  0  0  0  0  0  0  0  0999 V2000
    4.8411    0.9393    2.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    1.4519    1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    2.5956    2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    0.9151    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    1.4357   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    0.2641   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -0.7786   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -0.4654   -2.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.9842   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -2.6952    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -2.2850    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -2.1274    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -0.9471    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -0.6340    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    0.7261    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    0.9702    0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395    1.0103   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    2.3318   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    2.4379   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    3.4801   -3.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    3.0802   -3.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878    1.0750   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    1.0744   -3.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    0.1513   -1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -0.9591   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -1.6343    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -1.4462    3.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -3.0299    1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -3.3865    3.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -3.3223    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -3.8127   -0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732    1.2499    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    1.2242    3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -0.1758    2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    3.4012    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    2.3111    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    3.0099    3.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    0.0887    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    2.1962    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    1.8715   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    0.7030   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    0.0019    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -0.2786   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.4378   -2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466   -1.3534   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -2.6631   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -3.0791    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -3.7194   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -2.3092   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -0.5191    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    0.9726    2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621    1.5365    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504    0.8159   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316    2.7460   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    4.3911   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281    3.7348   -3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    3.6366   -4.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    0.7570   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    1.6934   -4.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -0.1724   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -1.0104   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -1.5032    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -0.9155    3.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -3.6881    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -2.5998    3.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -4.1299    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -3.0933   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 12  1  0
 24 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆O₁₀

Average Molecular Weight

448.5045

Monoisotopic Molecular Weight

448.230847372

IUPAC Name

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

Traditional Name

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

CAS Registry Number

84534-32-7

SMILES

CC(C)=CCC\C(C)=C/COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7-

InChI Key

AWDKYYYAAQQLEF-GHXNOFRVSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029348)

Source

Endogenous

Endogenous (HMDB: HMDB0029348)

Plant

Plant (HMDB: HMDB0029348)

Animal

Animal (HMDB: HMDB0029348)

Exogenous

Food

Food (HMDB: HMDB0029348)

Fruit

Berry

Common grape (FooDB: FOOD00204)

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0029348)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029348)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029348)

Lipid metabolism pathway (HMDB: HMDB0029348)

Cellular process

Cell signaling (HMDB: HMDB0029348)

Biochemical process

Lipid transport (HMDB: HMDB0029348)

Role

Biological role

Energy source (HMDB: HMDB0029348)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029348)

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	3.32 g/L	ALOGPS
logP	-0.24	ALOGPS
logP	-0.41	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	110.05 m³·mol⁻¹	ChemAxon
Polarizability	47.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.183	31661259
DarkChem	[M-H]-	196.548	31661259
DeepCCS	[M+H]+	204.939	30932474
DeepCCS	[M-H]-	202.319	30932474
DeepCCS	[M-2H]-	236.998	30932474
DeepCCS	[M+Na]+	213.089	30932474
AllCCS	[M+H]+	209.7	32859911
AllCCS	[M+H-H2O]+	207.8	32859911
AllCCS	[M+NH4]+	211.4	32859911
AllCCS	[M+Na]+	211.9	32859911
AllCCS	[M-H]-	200.8	32859911
AllCCS	[M+Na-2H]-	202.4	32859911
AllCCS	[M+HCOO]-	204.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neryl arabinofuranosyl-glucoside	CC(C)=CCC\C(C)=C/COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O	3620.1	Standard polar	33892256
Neryl arabinofuranosyl-glucoside	CC(C)=CCC\C(C)=C/COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O	3364.1	Standard non polar	33892256
Neryl arabinofuranosyl-glucoside	CC(C)=CCC\C(C)=C/COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O	3457.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neryl arabinofuranosyl-glucoside,1TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3403.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,1TMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3375.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,1TMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3387.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,1TMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3388.9	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,1TMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3364.1	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,1TMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3378.8	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3294.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #10	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3318.5	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #11	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3295.5	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #12	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3321.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #13	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3311.3	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #14	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3327.5	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #15	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3319.5	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3308.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3327.9	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3298.3	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3327.2	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3302.9	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #7	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3311.3	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #8	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3289.7	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TMS,isomer #9	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3312.9	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3201.8	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #10	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3259.2	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #11	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3240.7	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #12	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3219.9	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #13	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3241.4	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #14	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3237.0	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #15	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3276.7	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #16	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3244.1	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #17	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3243.8	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #18	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3281.4	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #19	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3250.4	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3240.3	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #20	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3308.8	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3213.7	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3238.7	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3254.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3225.9	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #7	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3252.7	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #8	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3244.8	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TMS,isomer #9	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3280.1	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3169.2	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #10	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3253.5	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #11	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3170.8	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #12	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3222.0	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #13	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3179.2	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #14	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3238.3	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #15	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3243.9	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3119.4	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3160.8	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3170.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3215.1	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3179.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #7	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3180.9	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #8	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3224.9	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,4TMS,isomer #9	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3190.4	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,5TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3111.5	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,5TMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3153.2	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,5TMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3112.7	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,5TMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3175.8	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,5TMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3183.4	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,5TMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3184.4	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,6TMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3128.1	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3620.7	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3614.8	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,1TBDMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3625.8	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,1TBDMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3622.1	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,1TBDMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3593.3	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,1TBDMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3617.3	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3729.7	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #10	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3747.2	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #11	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3722.4	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #12	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3744.7	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #13	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3741.4	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #14	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3760.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #15	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3754.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3745.0	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3751.7	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3724.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3746.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3749.2	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #7	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3739.0	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #8	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3716.1	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,2TBDMS,isomer #9	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3736.4	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3844.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #10	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3881.9	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #11	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3877.0	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #12	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3857.8	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #13	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3867.2	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #14	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3873.2	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #15	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3904.8	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #16	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3880.8	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #17	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3879.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #18	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3909.1	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #19	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3887.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #2	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3869.0	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #20	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3927.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #3	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3855.7	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #4	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3859.1	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #5	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3881.9	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #6	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3867.6	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #7	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3870.0	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #8	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3873.3	Semi standard non polar	33892256
Neryl arabinofuranosyl-glucoside,3TBDMS,isomer #9	CC(C)=CCC/C(C)=C\COC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3900.8	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 - Neryl arabinofuranosyl-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-8776900000-7e4e1dab97b430ea42f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neryl arabinofuranosyl-glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-052b-4643059000-5ba89329dff0c27e8e75	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neryl arabinofuranosyl-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neryl arabinofuranosyl-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl arabinofuranosyl-glucoside 10V, Positive-QTOF	splash10-001j-1611900000-367f4f69adb4dee90152	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl arabinofuranosyl-glucoside 20V, Positive-QTOF	splash10-0ap0-2911100000-7c35c35c64ad4573797b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl arabinofuranosyl-glucoside 40V, Positive-QTOF	splash10-05nn-9810100000-5c2436d9f069ba779b4d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl arabinofuranosyl-glucoside 10V, Negative-QTOF	splash10-0002-2853900000-71cb53b5ac794ec62f17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl arabinofuranosyl-glucoside 20V, Negative-QTOF	splash10-001j-1921100000-b62126e686565cfffcdb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl arabinofuranosyl-glucoside 40V, Negative-QTOF	splash10-0zgm-7920000000-f2f510b1e2d3c381c36d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl arabinofuranosyl-glucoside 10V, Negative-QTOF	splash10-0002-0113900000-7cd3ca44897a6210c0ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl arabinofuranosyl-glucoside 20V, Negative-QTOF	splash10-01b9-6928000000-eeb4149eb89984372732	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl arabinofuranosyl-glucoside 40V, Negative-QTOF	splash10-0pbl-9701000000-5ea147528e0eea565ca8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl arabinofuranosyl-glucoside 10V, Positive-QTOF	splash10-001i-9210200000-6f52ca25e660ebe4d1bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl arabinofuranosyl-glucoside 20V, Positive-QTOF	splash10-053r-9100000000-9647028bfd16a4846d1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl arabinofuranosyl-glucoside 40V, Positive-QTOF	splash10-05nf-9200000000-4b0b86c54e4488d6fb2c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000414

KNApSAcK ID

Not Available

Chemspider ID

13703054

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18688995

PDB ID

Not Available

ChEBI ID

168568

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Neryl arabinofuranosyl-glucoside (HMDB0029348)

MOL for HMDB0029348 (Neryl arabinofuranosyl-glucoside)

3D MOL for HMDB0029348 (Neryl arabinofuranosyl-glucoside)

3D SDF for HMDB0029348 (Neryl arabinofuranosyl-glucoside)

3D-SDF for HMDB0029348 (Neryl arabinofuranosyl-glucoside)

PDB for HMDB0029348 (Neryl arabinofuranosyl-glucoside)

3D PDB for HMDB0029348 (Neryl arabinofuranosyl-glucoside)

SMILES for HMDB0029348 (Neryl arabinofuranosyl-glucoside)

INCHI for HMDB0029348 (Neryl arabinofuranosyl-glucoside)

Structure for HMDB0029348 (Neryl arabinofuranosyl-glucoside)

3D Structure for HMDB0029348 (Neryl arabinofuranosyl-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra