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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:30 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029617

Secondary Accession Numbers

HMDB29617

Metabolite Identification

Common Name

Glucoobtusifolin

Description

Glucoobtusifolin belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review a small amount of articles have been published on Glucoobtusifolin.

Structure

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

  Mrv0541 05061304502D          

 32 35  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30  2  1  0  0  0  0
 30 21  1  0  0  0  0
 31 12  1  0  0  0  0
 31 22  1  0  0  0  0
 32 20  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0029617
     RDKit          3D
Glucoobtusifolin
 54 57  0  0  0  0  0  0  0  0999 V2000
    1.3260    2.3811    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    1.6416    0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    0.2564    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -0.5584    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.0161    1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.3491    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -0.3449    1.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    0.0691    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -1.1333    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7627   -1.9064    1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    1.0258   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    0.2794   -1.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    1.9968   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    1.6846   -1.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    1.8016    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    2.1723    1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -1.9277    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -2.8494    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -2.4423    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -1.6348    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.2678    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    0.5782   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    1.8187   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    0.0235   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    0.8151   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    2.1745   -1.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8305    0.2355   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886   -1.1296   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -1.9023   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -1.3533   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -2.1900   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -3.4289   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.8243    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    2.5895    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    3.3866    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.0375   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828    0.5734    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270   -1.7127   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201   -0.8105   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358   -2.5804    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433    1.6166   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533    0.0033   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    3.0323   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    1.3973   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    2.4811    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    3.1572    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -3.7127    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -3.1295    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.2577    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -3.5316    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    2.8486   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6654    0.8377   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9204   -1.5871   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -2.9724   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21  3  1  0
 30 24  1  0
 15  6  1  0
 31 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
M  END

  Mrv0541 05061304502D          

 32 35  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30  2  1  0  0  0  0
 30 21  1  0  0  0  0
 31 12  1  0  0  0  0
 31 22  1  0  0  0  0
 32 20  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029617

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3

> <INCHI_KEY>
JMDQOFZFOJHOMU-UHFFFAOYSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.4041

> <EXACT_MASS>
446.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.67411511169346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-1-methoxy-3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.0492574616666657

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20060333062837

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.387785604150539

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923560972586

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
108.76159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-1-methoxy-3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029617
     RDKit          3D
Glucoobtusifolin
 54 57  0  0  0  0  0  0  0  0999 V2000
    1.3260    2.3811    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    1.6416    0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    0.2564    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -0.5584    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.0161    1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.3491    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -0.3449    1.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    0.0691    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -1.1333    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7627   -1.9064    1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    1.0258   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    0.2794   -1.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    1.9968   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    1.6846   -1.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    1.8016    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    2.1723    1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -1.9277    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -2.8494    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -2.4423    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -1.6348    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.2678    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    0.5782   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    1.8187   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    0.0235   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    0.8151   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    2.1745   -1.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8305    0.2355   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886   -1.1296   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -1.9023   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -1.3533   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -2.1900   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -3.4289   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.8243    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    2.5895    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    3.3866    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.0375   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828    0.5734    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270   -1.7127   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201   -0.8105   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358   -2.5804    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433    1.6166   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533    0.0033   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    3.0323   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    1.3973   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    2.4811    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    3.1572    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -3.7127    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -3.1295    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.2577    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -3.5316    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    2.8486   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6654    0.8377   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9204   -1.5871   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -2.9724   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21  3  1  0
 30 24  1  0
 15  6  1  0
 31 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   30                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   11                                                       
CONECT    6    8   10                                                       
CONECT    7   12   23                                                       
CONECT    8    1    6   20                                                  
CONECT    9    4   13   15                                                  
CONECT   10    6   14   15                                                  
CONECT   11    5   13   24                                                  
CONECT   12    7   16   31                                                  
CONECT   13    9   11   17                                                  
CONECT   14   10   17   21                                                  
CONECT   15    9   10   25                                                  
CONECT   16   12   18   26                                                  
CONECT   17   13   14   27                                                  
CONECT   18   16   19   28                                                  
CONECT   19   18   22   29                                                  
CONECT   20    8   21   32                                                  
CONECT   21   14   20   30                                                  
CONECT   22   19   31   32                                                  
CONECT   23    7                                                            
CONECT   24   11                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30    2   21                                                       
CONECT   31   12   22                                                       
CONECT   32   20   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0029617
HETATM    1  C1  UNL     1       1.326   2.381   1.644  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.929   1.642   0.518  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.017   0.256   0.525  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.012  -0.558   0.949  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.164   0.016   1.379  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.293   0.349   0.640  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.432  -0.345   1.019  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.606   0.069   0.499  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.486  -1.133   0.137  1.00  0.00           C  
HETATM   10  O4  UNL     1      -5.763  -1.906   1.247  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.588   1.026  -0.640  1.00  0.00           C  
HETATM   12  O5  UNL     1      -4.554   0.279  -1.817  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.467   1.997  -0.649  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.611   1.685  -1.709  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.641   1.802   0.637  1.00  0.00           C  
HETATM   16  O7  UNL     1      -3.484   2.172   1.685  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.134  -1.928   0.932  1.00  0.00           C  
HETATM   18  C11 UNL     1      -0.960  -2.849   1.384  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.332  -2.442   0.483  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.380  -1.635   0.052  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.225  -0.268   0.071  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.332   0.578  -0.382  1.00  0.00           C  
HETATM   23  O8  UNL     1       3.174   1.819  -0.357  1.00  0.00           O  
HETATM   24  C16 UNL     1       4.585   0.023  -0.850  1.00  0.00           C  
HETATM   25  C17 UNL     1       5.634   0.815  -1.278  1.00  0.00           C  
HETATM   26  O9  UNL     1       5.584   2.174  -1.299  1.00  0.00           O  
HETATM   27  C18 UNL     1       6.831   0.236  -1.723  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.989  -1.130  -1.744  1.00  0.00           C  
HETATM   29  C20 UNL     1       5.935  -1.902  -1.315  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.749  -1.353  -0.873  1.00  0.00           C  
HETATM   31  C22 UNL     1       3.640  -2.190  -0.419  1.00  0.00           C  
HETATM   32  O10 UNL     1       3.810  -3.429  -0.448  1.00  0.00           O  
HETATM   33  H1  UNL     1       2.032   1.824   2.298  1.00  0.00           H  
HETATM   34  H2  UNL     1       0.414   2.589   2.261  1.00  0.00           H  
HETATM   35  H3  UNL     1       1.721   3.387   1.374  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.079   0.037  -0.425  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.183   0.573   1.331  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.927  -1.713  -0.633  1.00  0.00           H  
HETATM   39  H7  UNL     1      -6.420  -0.810  -0.321  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.036  -2.580   1.386  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.543   1.617  -0.710  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.453   0.003  -2.122  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.815   3.032  -0.728  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.091   1.397  -2.524  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.783   2.481   0.657  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.627   3.157   1.579  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.589  -3.713   1.937  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.512  -3.129   0.450  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.693  -2.258   1.981  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.466  -3.532   0.462  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.940   2.849  -1.070  1.00  0.00           H  
HETATM   52  H20 UNL     1       7.665   0.838  -2.063  1.00  0.00           H  
HETATM   53  H21 UNL     1       7.920  -1.587  -2.091  1.00  0.00           H  
HETATM   54  H22 UNL     1       6.048  -2.972  -1.327  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   17
CONECT    5    6
CONECT    6    7   15   36
CONECT    7    8
CONECT    8    9   11   37
CONECT    9   10   38   39
CONECT   10   40
CONECT   11   12   13   41
CONECT   12   42
CONECT   13   14   15   43
CONECT   14   44
CONECT   15   16   45
CONECT   16   46
CONECT   17   18   19   19
CONECT   18   47   48   49
CONECT   19   20   50
CONECT   20   21   21   31
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   25   30
CONECT   25   26   27
CONECT   26   51
CONECT   27   28   28   52
CONECT   28   29   53
CONECT   29   30   30   54
CONECT   30   31
CONECT   31   32   32
END

HMDB0029617
     RDKit          3D
Glucoobtusifolin
 54 57  0  0  0  0  0  0  0  0999 V2000
    1.3260    2.3811    1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    1.6416    0.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    0.2564    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -0.5584    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.0161    1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.3491    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -0.3449    1.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    0.0691    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -1.1333    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7627   -1.9064    1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    1.0258   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    0.2794   -1.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    1.9968   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    1.6846   -1.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    1.8016    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    2.1723    1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -1.9277    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -2.8494    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -2.4423    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -1.6348    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -0.2678    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    0.5782   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    1.8187   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    0.0235   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    0.8151   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841    2.1745   -1.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8305    0.2355   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886   -1.1296   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   -1.9023   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -1.3533   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -2.1900   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -3.4289   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.8243    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    2.5895    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    3.3866    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.0375   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828    0.5734    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270   -1.7127   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4201   -0.8105   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358   -2.5804    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433    1.6166   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533    0.0033   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    3.0323   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    1.3973   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    2.4811    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    3.1572    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -3.7127    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -3.1295    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.2577    1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -3.5316    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    2.8486   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6654    0.8377   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9204   -1.5871   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -2.9724   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21  3  1  0
 30 24  1  0
 15  6  1  0
 31 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Obtusifolin 2-glucoside	HMDB

Chemical Formula

C₂₂H₂₂O₁₀

Average Molecular Weight

446.4041

Monoisotopic Molecular Weight

446.121296924

IUPAC Name

8-hydroxy-1-methoxy-3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

Traditional Name

8-hydroxy-1-methoxy-3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione

CAS Registry Number

120163-18-0

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O

InChI Identifier

InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3

InChI Key

JMDQOFZFOJHOMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Anisole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029617)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029617)

Source

Endogenous

Endogenous (HMDB: HMDB0029617)

Plant

Animal

Animal (HMDB: HMDB0029617)

Exogenous

Food

Food (HMDB: HMDB0029617)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0029617)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029617)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029617)

Lipid metabolism pathway (HMDB: HMDB0029617)

Biochemical process

Lipid transport (HMDB: HMDB0029617)

Role

Biological role

Energy source (HMDB: HMDB0029617)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	205 - 206 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.49 g/L	ALOGPS
logP	0.65	ALOGPS
logP	1.05	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.76 m³·mol⁻¹	ChemAxon
Polarizability	43.67 Å³	ChemAxon
Number of Rings	4	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]+	204.138	31661259
DarkChem	[M-H]-	199.984	31661259
DeepCCS	[M+H]+	200.269	30932474
DeepCCS	[M-H]-	197.911	30932474
DeepCCS	[M-2H]-	230.796	30932474
DeepCCS	[M+Na]+	206.362	30932474
AllCCS	[M+H]+	203.0	32859911
AllCCS	[M+H-H2O]+	200.7	32859911
AllCCS	[M+NH4]+	205.2	32859911
AllCCS	[M+Na]+	205.8	32859911
AllCCS	[M-H]-	200.8	32859911
AllCCS	[M+Na-2H]-	201.2	32859911
AllCCS	[M+HCOO]-	201.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucoobtusifolin	COC1=C(OC2OC(CO)C(O)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O	4547.2	Standard polar	33892256
Glucoobtusifolin	COC1=C(OC2OC(CO)C(O)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O	3607.9	Standard non polar	33892256
Glucoobtusifolin	COC1=C(OC2OC(CO)C(O)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O	4027.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucoobtusifolin,1TMS,isomer #1	COC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3773.4	Semi standard non polar	33892256
Glucoobtusifolin,1TMS,isomer #2	COC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3746.1	Semi standard non polar	33892256
Glucoobtusifolin,1TMS,isomer #3	COC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3749.3	Semi standard non polar	33892256
Glucoobtusifolin,1TMS,isomer #4	COC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3724.5	Semi standard non polar	33892256
Glucoobtusifolin,1TMS,isomer #5	COC1=C(OC2OC(CO)C(O)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3839.1	Semi standard non polar	33892256
Glucoobtusifolin,2TMS,isomer #1	COC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3642.0	Semi standard non polar	33892256
Glucoobtusifolin,2TMS,isomer #10	COC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3683.0	Semi standard non polar	33892256
Glucoobtusifolin,2TMS,isomer #2	COC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3658.6	Semi standard non polar	33892256
Glucoobtusifolin,2TMS,isomer #3	COC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3636.2	Semi standard non polar	33892256
Glucoobtusifolin,2TMS,isomer #4	COC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3715.2	Semi standard non polar	33892256
Glucoobtusifolin,2TMS,isomer #5	COC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3624.7	Semi standard non polar	33892256
Glucoobtusifolin,2TMS,isomer #6	COC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3617.7	Semi standard non polar	33892256
Glucoobtusifolin,2TMS,isomer #7	COC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3706.2	Semi standard non polar	33892256
Glucoobtusifolin,2TMS,isomer #8	COC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3626.3	Semi standard non polar	33892256
Glucoobtusifolin,2TMS,isomer #9	COC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3699.9	Semi standard non polar	33892256
Glucoobtusifolin,3TMS,isomer #1	COC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3591.4	Semi standard non polar	33892256
Glucoobtusifolin,3TMS,isomer #10	COC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3621.6	Semi standard non polar	33892256
Glucoobtusifolin,3TMS,isomer #2	COC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3614.8	Semi standard non polar	33892256
Glucoobtusifolin,3TMS,isomer #3	COC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3640.6	Semi standard non polar	33892256
Glucoobtusifolin,3TMS,isomer #4	COC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3596.8	Semi standard non polar	33892256
Glucoobtusifolin,3TMS,isomer #5	COC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3642.5	Semi standard non polar	33892256
Glucoobtusifolin,3TMS,isomer #6	COC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3640.8	Semi standard non polar	33892256
Glucoobtusifolin,3TMS,isomer #7	COC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3582.7	Semi standard non polar	33892256
Glucoobtusifolin,3TMS,isomer #8	COC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3614.9	Semi standard non polar	33892256
Glucoobtusifolin,3TMS,isomer #9	COC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3618.0	Semi standard non polar	33892256
Glucoobtusifolin,4TMS,isomer #1	COC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3589.8	Semi standard non polar	33892256
Glucoobtusifolin,4TMS,isomer #2	COC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3598.3	Semi standard non polar	33892256
Glucoobtusifolin,4TMS,isomer #3	COC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3624.4	Semi standard non polar	33892256
Glucoobtusifolin,4TMS,isomer #4	COC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3602.2	Semi standard non polar	33892256
Glucoobtusifolin,4TMS,isomer #5	COC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3591.5	Semi standard non polar	33892256
Glucoobtusifolin,5TMS,isomer #1	COC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	3617.5	Semi standard non polar	33892256
Glucoobtusifolin,1TBDMS,isomer #1	COC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3971.9	Semi standard non polar	33892256
Glucoobtusifolin,1TBDMS,isomer #2	COC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3997.8	Semi standard non polar	33892256
Glucoobtusifolin,1TBDMS,isomer #3	COC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3993.0	Semi standard non polar	33892256
Glucoobtusifolin,1TBDMS,isomer #4	COC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	3969.9	Semi standard non polar	33892256
Glucoobtusifolin,1TBDMS,isomer #5	COC1=C(OC2OC(CO)C(O)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4042.4	Semi standard non polar	33892256
Glucoobtusifolin,2TBDMS,isomer #1	COC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4091.9	Semi standard non polar	33892256
Glucoobtusifolin,2TBDMS,isomer #10	COC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4157.5	Semi standard non polar	33892256
Glucoobtusifolin,2TBDMS,isomer #2	COC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4104.4	Semi standard non polar	33892256
Glucoobtusifolin,2TBDMS,isomer #3	COC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4081.1	Semi standard non polar	33892256
Glucoobtusifolin,2TBDMS,isomer #4	COC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4149.3	Semi standard non polar	33892256
Glucoobtusifolin,2TBDMS,isomer #5	COC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4104.4	Semi standard non polar	33892256
Glucoobtusifolin,2TBDMS,isomer #6	COC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4105.6	Semi standard non polar	33892256
Glucoobtusifolin,2TBDMS,isomer #7	COC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4193.1	Semi standard non polar	33892256
Glucoobtusifolin,2TBDMS,isomer #8	COC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4113.0	Semi standard non polar	33892256
Glucoobtusifolin,2TBDMS,isomer #9	COC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4190.6	Semi standard non polar	33892256
Glucoobtusifolin,3TBDMS,isomer #1	COC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4232.1	Semi standard non polar	33892256
Glucoobtusifolin,3TBDMS,isomer #10	COC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4283.2	Semi standard non polar	33892256
Glucoobtusifolin,3TBDMS,isomer #2	COC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4250.2	Semi standard non polar	33892256
Glucoobtusifolin,3TBDMS,isomer #3	COC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4270.5	Semi standard non polar	33892256
Glucoobtusifolin,3TBDMS,isomer #4	COC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4222.1	Semi standard non polar	33892256
Glucoobtusifolin,3TBDMS,isomer #5	COC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4283.7	Semi standard non polar	33892256
Glucoobtusifolin,3TBDMS,isomer #6	COC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4263.7	Semi standard non polar	33892256
Glucoobtusifolin,3TBDMS,isomer #7	COC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	4203.7	Semi standard non polar	33892256
Glucoobtusifolin,3TBDMS,isomer #8	COC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4271.2	Semi standard non polar	33892256
Glucoobtusifolin,3TBDMS,isomer #9	COC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(C)=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	4269.6	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 - Glucoobtusifolin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dr-9315500000-d5d050cf553304a46195	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoobtusifolin GC-MS (3 TMS) - 70eV, Positive	splash10-0002-3273139000-cea1bcd27f61e9e54857	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucoobtusifolin 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 - Glucoobtusifolin 10V, Positive-QTOF	splash10-000j-0190600000-949c5e221e19a233b4a2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoobtusifolin 20V, Positive-QTOF	splash10-00kr-0490000000-60ecca412e68d9d1dbe3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoobtusifolin 40V, Positive-QTOF	splash10-014i-1390000000-19cee23007525904a9cc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoobtusifolin 10V, Negative-QTOF	splash10-000t-1350900000-676ac64f113afed4bfe2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoobtusifolin 20V, Negative-QTOF	splash10-00lr-1190100000-cdbe2ce5b3ce81edccf6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoobtusifolin 40V, Negative-QTOF	splash10-0159-2190000000-adf830821853d696bf8a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoobtusifolin 10V, Negative-QTOF	splash10-0002-0030900000-f0d49d1b396ef8ff4699	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoobtusifolin 20V, Negative-QTOF	splash10-02c2-1277900000-fa10fe050e48f627c2f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoobtusifolin 40V, Negative-QTOF	splash10-014i-2090100000-538363fea2dcfda7c462	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoobtusifolin 10V, Positive-QTOF	splash10-000i-0090500000-1fbb019aaf4a609f1349	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoobtusifolin 20V, Positive-QTOF	splash10-000j-1492200000-b2a4dc1d537517443f98	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucoobtusifolin 40V, Positive-QTOF	splash10-000b-9351100000-5488b64493681884a196	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4484070

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Glucoobtusifolin (HMDB0029617)

MOL for HMDB0029617 (Glucoobtusifolin)

3D MOL for HMDB0029617 (Glucoobtusifolin)

3D SDF for HMDB0029617 (Glucoobtusifolin)

3D-SDF for HMDB0029617 (Glucoobtusifolin)

PDB for HMDB0029617 (Glucoobtusifolin)

3D PDB for HMDB0029617 (Glucoobtusifolin)

SMILES for HMDB0029617 (Glucoobtusifolin)

INCHI for HMDB0029617 (Glucoobtusifolin)

Structure for HMDB0029617 (Glucoobtusifolin)

3D Structure for HMDB0029617 (Glucoobtusifolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra