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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:43:44 UTC

Update Date

2022-03-07 02:54:57 UTC

HMDB ID

HMDB0036570

Secondary Accession Numbers

HMDB36570

Metabolite Identification

Common Name

Pallidol 3,3''-diglucoside

Description

Pallidol 3,3''-diglucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Pallidol 3,3''-diglucoside has been detected, but not quantified in, alcoholic beverages. This could make pallidol 3,3''-diglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pallidol 3,3''-diglucoside.

Structure

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


  Mrv0541 05061309122D          

 56 63  0  0  0  0            999 V2000
   -0.8132    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    5.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    3.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557    1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    4.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    6.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    3.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    4.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913    3.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672    2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    3.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326    3.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394    4.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7757    1.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    7.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    1.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706    3.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069    3.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224    2.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587    4.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    2.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    4.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    4.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    1.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 11  1  0  0  0  0
 20 10  2  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 21  2  0  0  0  0
 29 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  2  0  0  0  0
 30 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 22  1  0  0  0  0
 31 27  1  0  0  0  0
 32 21  1  0  0  0  0
 32 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 13  1  0  0  0  0
 42 14  1  0  0  0  0
 43 17  1  0  0  0  0
 44 18  1  0  0  0  0
 45 23  1  0  0  0  0
 46 24  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50 36  1  0  0  0  0
 51 37  1  0  0  0  0
 52 38  1  0  0  0  0
 53 19  1  0  0  0  0
 53 39  1  0  0  0  0
 54 20  1  0  0  0  0
 54 40  1  0  0  0  0
 55 25  1  0  0  0  0
 55 39  1  0  0  0  0
 56 26  1  0  0  0  0
 56 40  1  0  0  0  0
M  END

HMDB0036570
     RDKit          3D
Pallidol 3,3''-diglucoside
 98105  0  0  0  0  0  0  0  0999 V2000
   -9.4857   -1.6474   -2.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1987   -1.6074   -3.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3394   -0.9975   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3969   -1.7541   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529   -1.0371   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6870   -0.3830   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779   -0.3543    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -1.0200    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -0.9594    2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -1.6534    3.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -0.2657    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.4095    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    0.3515   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    1.0887    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.3681   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    0.8353   -2.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    2.1127   -2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532    2.4719   -4.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    1.5263   -5.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    1.8501   -6.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.2135   -4.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -0.0815   -3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.5144   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    0.3282   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -0.0795   -2.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    0.5464   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    0.9484    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    1.1720    1.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    1.0255    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121    0.3233    2.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527   -0.1064    1.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9527   -1.4103    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375   -2.3170    2.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272    0.9309    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929    0.9261    1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2879    2.3065    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593    2.6810    2.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168    2.3961    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938    2.8556   -0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    1.1284    1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.9195    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    1.0523    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -0.0629    2.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -1.2796    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -1.3487    3.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -2.4826    3.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -3.5542    2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -4.6992    2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5907    0.8584   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    2.1604   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.6930   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    2.8662   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2332    1.1263   -7.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.5215   -5.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -1.1237   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.2275   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3479    3.0816    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    3.8626   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7912    1.0194   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4926    1.9488   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
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 56 98  1  0
M  END


  Mrv0541 05061309122D          

 56 63  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0036570

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C(C4C3C(C3=C4C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O16/c41-13-25-33(47)35(49)37(51)39(55-25)53-19-9-21-29(23(45)11-19)27(15-1-5-17(43)6-2-15)31-22-10-20(54-40-38(52)36(50)34(48)26(14-42)56-40)12-24(46)30(22)28(32(21)31)16-3-7-18(44)8-4-16/h1-12,25-28,31-52H,13-14H2

> <INCHI_KEY>
BYOGHJOVDNNJNN-UHFFFAOYSA-N

> <FORMULA>
C40H42O16

> <MOLECULAR_WEIGHT>
778.7519

> <EXACT_MASS>
778.247285296

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
78.52711336816031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6,14-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-2(7),3,5,10(15),11,13-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.7780183653333319

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.684570552476718

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.223314669730149

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465892551743

> <JCHEM_POLAR_SURFACE_AREA>
279.68

> <JCHEM_REFRACTIVITY>
192.23080000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6,14-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-2(7),3,5,10(15),11,13-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036570
     RDKit          3D
Pallidol 3,3''-diglucoside
 98105  0  0  0  0  0  0  0  0999 V2000
   -9.4857   -1.6474   -2.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1987   -1.6074   -3.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3394   -0.9975   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3969   -1.7541   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529   -1.0371   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6870   -0.3830   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779   -0.3543    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -1.0200    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -0.9594    2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -1.6534    3.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -0.2657    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.4095    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    0.3515   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    1.0887    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.3681   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    0.8353   -2.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    2.1127   -2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532    2.4719   -4.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    1.5263   -5.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    1.8501   -6.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.2135   -4.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -0.0815   -3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.5144   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    0.3282   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1929    0.9261    1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6138   -0.0629    2.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -1.2796    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -1.3487    3.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5807   -4.6992    2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -3.4945    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -2.3591    1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9497   -0.0769    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9650   -0.9177    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5529    0.6463   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5090    2.0229   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3645    0.9792   -3.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6142   -2.2653   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7719   -2.5817   -3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1542   -0.8732   -4.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2858   -1.0808   -2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589   -1.7840    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970   -1.5930    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -1.6377    3.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.8584   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    2.1604   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.6930   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    2.8662   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    3.4817   -4.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    1.1263   -7.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.5215   -5.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -1.1237   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.2275   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022    0.3760   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6103    0.3579   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775    2.1914    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912    1.0194   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56 98  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      -1.518   1.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.129   1.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.146   9.986   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.501   9.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.326   0.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.320   0.374   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.954  11.514   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.693  11.182   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.706   7.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.334   4.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.451   5.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.079   6.283   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.566   8.796   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.193   2.759   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.291   2.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.918   9.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.093  -0.556   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.535  12.112   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.161   6.785   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.789   4.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.541   6.283   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.169   5.273   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.286   4.265   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.914   7.290   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.401   7.789   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.028   3.767   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.482   4.028   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.110   7.528   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.831   4.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.459   6.785   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.641   5.081   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.013   6.475   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.690   6.276   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.318   5.279   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.525   5.269   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.153   6.286   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.071   5.775   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.698   5.781   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.781   7.287   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.409   4.269   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.020   8.291   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.648   3.265   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.285  -2.085   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.343  13.640   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.576   2.753   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.204   8.803   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -11.145   5.771   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.773   5.784   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -8.815   3.757   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.443   7.799   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.906   4.767   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.533   6.788   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.326   7.792   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.954   3.763   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.946   8.294   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.573   3.261   0.000  0.00  0.00           O+0
CONECT    1    5   15                                                       
CONECT    2    6   15                                                       
CONECT    3    7   16                                                       
CONECT    4    8   16                                                       
CONECT    5    1   17                                                       
CONECT    6    2   17                                                       
CONECT    7    3   18                                                       
CONECT    8    4   18                                                       
CONECT    9   19   21                                                       
CONECT   10   20   22                                                       
CONECT   11   19   23                                                       
CONECT   12   20   24                                                       
CONECT   13   25   41                                                       
CONECT   14   26   42                                                       
CONECT   15    1    2   27                                                  
CONECT   16    3    4   28                                                  
CONECT   17    5    6   43                                                  
CONECT   18    7    8   44                                                  
CONECT   19    9   11   53                                                  
CONECT   20   10   12   54                                                  
CONECT   21    9   29   32                                                  
CONECT   22   10   30   31                                                  
CONECT   23   11   29   45                                                  
CONECT   24   12   30   46                                                  
CONECT   25   13   33   55                                                  
CONECT   26   14   34   56                                                  
CONECT   27   15   29   31                                                  
CONECT   28   16   30   32                                                  
CONECT   29   21   23   27                                                  
CONECT   30   22   24   28                                                  
CONECT   31   22   27   32                                                  
CONECT   32   21   28   31                                                  
CONECT   33   25   35   47                                                  
CONECT   34   26   36   48                                                  
CONECT   35   33   37   49                                                  
CONECT   36   34   38   50                                                  
CONECT   37   35   39   51                                                  
CONECT   38   36   40   52                                                  
CONECT   39   37   53   55                                                  
CONECT   40   38   54   56                                                  
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   37                                                            
CONECT   52   38                                                            
CONECT   53   19   39                                                       
CONECT   54   20   40                                                       
CONECT   55   25   39                                                       
CONECT   56   26   40                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

COMPND    HMDB0036570
HETATM    1  O1  UNL     1      -9.486  -1.647  -2.872  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.199  -1.607  -3.353  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.339  -0.998  -2.242  1.00  0.00           C  
HETATM    4  O2  UNL     1      -7.397  -1.754  -1.094  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.853  -1.037  -0.039  1.00  0.00           C  
HETATM    6  O3  UNL     1      -5.687  -0.383  -0.364  1.00  0.00           O  
HETATM    7  C4  UNL     1      -4.478  -0.354   0.287  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.308  -1.020   1.473  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.055  -0.959   2.104  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.927  -1.653   3.309  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.995  -0.266   1.587  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.158   0.409   0.387  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.387   0.351  -0.232  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.889   1.089   0.005  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.056   0.368  -0.978  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.164   0.835  -2.375  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.468   2.113  -2.771  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.553   2.472  -4.117  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.328   1.526  -5.079  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.405   1.850  -6.439  1.00  0.00           O  
HETATM   21  C16 UNL     1      -0.015   0.213  -4.719  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.055  -0.082  -3.385  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.339   0.514  -0.449  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.584   0.328  -1.028  1.00  0.00           C  
HETATM   25  O6  UNL     1       2.707  -0.080  -2.349  1.00  0.00           O  
HETATM   26  C20 UNL     1       3.757   0.546  -0.296  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.714   0.948   1.006  1.00  0.00           C  
HETATM   28  O7  UNL     1       4.823   1.172   1.747  1.00  0.00           O  
HETATM   29  C22 UNL     1       6.165   1.025   1.370  1.00  0.00           C  
HETATM   30  O8  UNL     1       6.812   0.323   2.341  1.00  0.00           O  
HETATM   31  C23 UNL     1       8.053  -0.106   1.970  1.00  0.00           C  
HETATM   32  C24 UNL     1       7.953  -1.410   1.185  1.00  0.00           C  
HETATM   33  O9  UNL     1       7.338  -2.317   2.070  1.00  0.00           O  
HETATM   34  C25 UNL     1       8.827   0.931   1.265  1.00  0.00           C  
HETATM   35  O10 UNL     1      10.193   0.926   1.580  1.00  0.00           O  
HETATM   36  C26 UNL     1       8.288   2.307   1.491  1.00  0.00           C  
HETATM   37  O11 UNL     1       8.559   2.681   2.805  1.00  0.00           O  
HETATM   38  C27 UNL     1       6.817   2.396   1.151  1.00  0.00           C  
HETATM   39  O12 UNL     1       6.594   2.856  -0.128  1.00  0.00           O  
HETATM   40  C28 UNL     1       2.472   1.128   1.568  1.00  0.00           C  
HETATM   41  C29 UNL     1       1.306   0.920   0.867  1.00  0.00           C  
HETATM   42  C30 UNL     1      -0.097   1.052   1.283  1.00  0.00           C  
HETATM   43  C31 UNL     1      -0.614  -0.063   2.111  1.00  0.00           C  
HETATM   44  C32 UNL     1       0.188  -1.280   2.177  1.00  0.00           C  
HETATM   45  C33 UNL     1       1.199  -1.349   3.119  1.00  0.00           C  
HETATM   46  C34 UNL     1       1.990  -2.483   3.238  1.00  0.00           C  
HETATM   47  C35 UNL     1       1.778  -3.554   2.420  1.00  0.00           C  
HETATM   48  O13 UNL     1       2.581  -4.699   2.543  1.00  0.00           O  
HETATM   49  C36 UNL     1       0.765  -3.495   1.471  1.00  0.00           C  
HETATM   50  C37 UNL     1      -0.033  -2.359   1.345  1.00  0.00           C  
HETATM   51  C38 UNL     1      -7.950  -0.077   0.423  1.00  0.00           C  
HETATM   52  O14 UNL     1      -8.965  -0.918   0.935  1.00  0.00           O  
HETATM   53  C39 UNL     1      -8.553   0.646  -0.752  1.00  0.00           C  
HETATM   54  O15 UNL     1      -8.509   2.023  -0.470  1.00  0.00           O  
HETATM   55  C40 UNL     1      -7.737   0.412  -1.976  1.00  0.00           C  
HETATM   56  O16 UNL     1      -8.365   0.979  -3.096  1.00  0.00           O  
HETATM   57  H1  UNL     1      -9.614  -2.265  -2.117  1.00  0.00           H  
HETATM   58  H2  UNL     1      -7.772  -2.582  -3.592  1.00  0.00           H  
HETATM   59  H3  UNL     1      -8.154  -0.873  -4.187  1.00  0.00           H  
HETATM   60  H4  UNL     1      -6.286  -1.081  -2.631  1.00  0.00           H  
HETATM   61  H5  UNL     1      -6.659  -1.784   0.787  1.00  0.00           H  
HETATM   62  H6  UNL     1      -5.097  -1.593   1.954  1.00  0.00           H  
HETATM   63  H7  UNL     1      -2.038  -1.638   3.796  1.00  0.00           H  
HETATM   64  H8  UNL     1      -3.591   0.858  -1.180  1.00  0.00           H  
HETATM   65  H9  UNL     1      -1.061   2.160  -0.232  1.00  0.00           H  
HETATM   66  H10 UNL     1      -0.376  -0.693  -0.987  1.00  0.00           H  
HETATM   67  H11 UNL     1      -0.645   2.866  -2.053  1.00  0.00           H  
HETATM   68  H12 UNL     1      -0.794   3.482  -4.399  1.00  0.00           H  
HETATM   69  H13 UNL     1      -0.233   1.126  -7.135  1.00  0.00           H  
HETATM   70  H14 UNL     1       0.160  -0.522  -5.483  1.00  0.00           H  
HETATM   71  H15 UNL     1       0.300  -1.124  -3.120  1.00  0.00           H  
HETATM   72  H16 UNL     1       3.574  -0.227  -2.809  1.00  0.00           H  
HETATM   73  H17 UNL     1       4.702   0.376  -0.828  1.00  0.00           H  
HETATM   74  H18 UNL     1       6.274   0.512   0.402  1.00  0.00           H  
HETATM   75  H19 UNL     1       8.609  -0.355   2.932  1.00  0.00           H  
HETATM   76  H20 UNL     1       8.988  -1.776   1.032  1.00  0.00           H  
HETATM   77  H21 UNL     1       7.409  -1.290   0.246  1.00  0.00           H  
HETATM   78  H22 UNL     1       7.928  -3.023   2.384  1.00  0.00           H  
HETATM   79  H23 UNL     1       8.733   0.726   0.158  1.00  0.00           H  
HETATM   80  H24 UNL     1      10.588   1.677   1.075  1.00  0.00           H  
HETATM   81  H25 UNL     1       8.832   3.009   0.828  1.00  0.00           H  
HETATM   82  H26 UNL     1       8.677   3.667   2.913  1.00  0.00           H  
HETATM   83  H27 UNL     1       6.348   3.082   1.866  1.00  0.00           H  
HETATM   84  H28 UNL     1       6.590   3.863  -0.137  1.00  0.00           H  
HETATM   85  H29 UNL     1       2.421   1.445   2.594  1.00  0.00           H  
HETATM   86  H30 UNL     1      -0.280   2.014   1.830  1.00  0.00           H  
HETATM   87  H31 UNL     1      -0.669   0.323   3.172  1.00  0.00           H  
HETATM   88  H32 UNL     1       1.429  -0.545   3.802  1.00  0.00           H  
HETATM   89  H33 UNL     1       2.784  -2.564   3.963  1.00  0.00           H  
HETATM   90  H34 UNL     1       3.424  -4.746   1.993  1.00  0.00           H  
HETATM   91  H35 UNL     1       0.622  -4.348   0.840  1.00  0.00           H  
HETATM   92  H36 UNL     1      -0.812  -2.357   0.604  1.00  0.00           H  
HETATM   93  H37 UNL     1      -7.633   0.610   1.204  1.00  0.00           H  
HETATM   94  H38 UNL     1      -9.394  -1.322   0.116  1.00  0.00           H  
HETATM   95  H39 UNL     1      -9.610   0.358  -0.950  1.00  0.00           H  
HETATM   96  H40 UNL     1      -8.278   2.191   0.491  1.00  0.00           H  
HETATM   97  H41 UNL     1      -6.791   1.019  -1.859  1.00  0.00           H  
HETATM   98  H42 UNL     1      -8.493   1.949  -2.891  1.00  0.00           H  
CONECT    1    2   57
CONECT    2    3   58   59
CONECT    3    4   55   60
CONECT    4    5
CONECT    5    6   51   61
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   62
CONECT    9   10   11   11
CONECT   10   63
CONECT   11   12   43
CONECT   12   13   13   14
CONECT   13   64
CONECT   14   15   42   65
CONECT   15   16   23   66
CONECT   16   17   17   22
CONECT   17   18   67
CONECT   18   19   19   68
CONECT   19   20   21
CONECT   20   69
CONECT   21   22   22   70
CONECT   22   71
CONECT   23   24   24   41
CONECT   24   25   26
CONECT   25   72
CONECT   26   27   27   73
CONECT   27   28   40
CONECT   28   29
CONECT   29   30   38   74
CONECT   30   31
CONECT   31   32   34   75
CONECT   32   33   76   77
CONECT   33   78
CONECT   34   35   36   79
CONECT   35   80
CONECT   36   37   38   81
CONECT   37   82
CONECT   38   39   83
CONECT   39   84
CONECT   40   41   41   85
CONECT   41   42
CONECT   42   43   86
CONECT   43   44   87
CONECT   44   45   45   50
CONECT   45   46   88
CONECT   46   47   47   89
CONECT   47   48   49
CONECT   48   90
CONECT   49   50   50   91
CONECT   50   92
CONECT   51   52   53   93
CONECT   52   94
CONECT   53   54   55   95
CONECT   54   96
CONECT   55   56   97
CONECT   56   98
END

HMDB0036570
     RDKit          3D
Pallidol 3,3''-diglucoside
 98105  0  0  0  0  0  0  0  0999 V2000
   -9.4857   -1.6474   -2.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1987   -1.6074   -3.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3394   -0.9975   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3969   -1.7541   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529   -1.0371   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6870   -0.3830   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779   -0.3543    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -1.0200    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -0.9594    2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -1.6534    3.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -0.2657    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.4095    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    0.3515   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    1.0887    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.3681   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    0.8353   -2.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    2.1127   -2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532    2.4719   -4.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    1.5263   -5.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    1.8501   -6.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.2135   -4.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -0.0815   -3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.5144   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    0.3282   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -0.0795   -2.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    0.5464   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    0.9484    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    1.1720    1.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    1.0255    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121    0.3233    2.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527   -0.1064    1.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9527   -1.4103    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375   -2.3170    2.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272    0.9309    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929    0.9261    1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2879    2.3065    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593    2.6810    2.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168    2.3961    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938    2.8556   -0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    1.1284    1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.9195    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    1.0523    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -0.0629    2.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -1.2796    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -1.3487    3.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -2.4826    3.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -3.5542    2.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -4.6992    2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -3.4945    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -2.3591    1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9497   -0.0769    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9650   -0.9177    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5529    0.6463   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5090    2.0229   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7374    0.4118   -1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3645    0.9792   -3.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6142   -2.2653   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7719   -2.5817   -3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1542   -0.8732   -4.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2858   -1.0808   -2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589   -1.7840    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970   -1.5930    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -1.6377    3.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.8584   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    2.1604   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.6930   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    2.8662   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    3.4817   -4.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    1.1263   -7.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.5215   -5.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -1.1237   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.2275   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022    0.3760   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    0.5122    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6087   -0.3545    2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877   -1.7763    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089   -1.2901    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284   -3.0232    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332    0.7261    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5878    1.6774    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8320    3.0094    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773    3.6665    2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479    3.0816    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    3.8626   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    1.4447    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    2.0142    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    0.3235    3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.5447    3.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837   -2.5640    3.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -4.7463    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218   -4.3477    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124   -2.3574    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6328    0.6100    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3940   -1.3218    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6103    0.3579   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2775    2.1914    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912    1.0194   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4926    1.9488   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
  5 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
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 13  7  1  0
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  2 58  1  0
  2 59  1  0
  3 60  1  0
  5 61  1  0
  8 62  1  0
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 15 66  1  0
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 48 90  1  0
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 53 95  1  0
 54 96  1  0
 55 97  1  0
 56 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₆

Average Molecular Weight

778.7519

Monoisotopic Molecular Weight

778.247285296

IUPAC Name

2-{[6,14-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-2(7),3,5,10(15),11,13-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(C(C4C3C(C3=C4C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C40H42O16/c41-13-25-33(47)35(49)37(51)39(55-25)53-19-9-21-29(23(45)11-19)27(15-1-5-17(43)6-2-15)31-22-10-20(54-40-38(52)36(50)34(48)26(14-42)56-40)12-24(46)30(22)28(32(21)31)16-3-7-18(44)8-4-16/h1-12,25-28,31-52H,13-14H2

InChI Key

BYOGHJOVDNNJNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Indane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Fatty acyl
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036570)
Cytoplasm (HMDB: HMDB0036570)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036570)

Source

Exogenous

Exogenous (HMDB: HMDB0036570)

Food

Food (HMDB: HMDB0036570)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036570)

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	0.39 g/L	ALOGPS
logP	1.52	ALOGPS
logP	0.78	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.22	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	279.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	192.23 m³·mol⁻¹	ChemAxon
Polarizability	78.53 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	273.625	31661259
DarkChem	[M-H]-	262.553	31661259
DeepCCS	[M+H]+	269.824	30932474
DeepCCS	[M-H]-	267.527	30932474
DeepCCS	[M-2H]-	301.025	30932474
DeepCCS	[M+Na]+	275.564	30932474
AllCCS	[M+H]+	263.4	32859911
AllCCS	[M+H-H2O]+	263.2	32859911
AllCCS	[M+NH4]+	263.5	32859911
AllCCS	[M+Na]+	263.5	32859911
AllCCS	[M-H]-	245.1	32859911
AllCCS	[M+Na-2H]-	249.0	32859911
AllCCS	[M+HCOO]-	253.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.14 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0387 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.69 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	200.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1507.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	189.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	172.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	449.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	427.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	770.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	799.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	492.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1167.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	290.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	319.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	431.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	397.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	199.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pallidol 3,3''-diglucoside	OCC1OC(OC2=CC3=C(C(C4C3C(C3=C4C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O	7402.5	Standard polar	33892256
Pallidol 3,3''-diglucoside	OCC1OC(OC2=CC3=C(C(C4C3C(C3=C4C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O	6258.7	Standard non polar	33892256
Pallidol 3,3''-diglucoside	OCC1OC(OC2=CC3=C(C(C4C3C(C3=C4C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O	7437.4	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 - Pallidol 3,3''-diglucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ik9-7900003700-03ea2a3747d57e597c5d	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pallidol 3,3''-diglucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pallidol 3,3''-diglucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pallidol 3,3''-diglucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pallidol 3,3''-diglucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pallidol 3,3''-diglucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pallidol 3,3''-diglucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pallidol 3,3''-diglucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pallidol 3,3''-diglucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pallidol 3,3''-diglucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pallidol 3,3''-diglucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pallidol 3,3''-diglucoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pallidol 3,3''-diglucoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	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 - Pallidol 3,3''-diglucoside 10V, Positive-QTOF	splash10-02dj-0100355900-950d351ef850be37823c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 3,3''-diglucoside 20V, Positive-QTOF	splash10-0fr2-0200953000-45ef2dfaed3f09f651d6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 3,3''-diglucoside 40V, Positive-QTOF	splash10-0udi-2300921000-bd47a0bcbb988d17a0e3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 3,3''-diglucoside 10V, Negative-QTOF	splash10-004i-1200014900-ff82a845a400cbafddca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 3,3''-diglucoside 20V, Negative-QTOF	splash10-016s-3400479500-b11c1b4553cf8f4a5d9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 3,3''-diglucoside 40V, Negative-QTOF	splash10-0udj-4200922000-00853d89b3f3cf9121fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 3,3''-diglucoside 10V, Positive-QTOF	splash10-004i-0000004900-380bc2e0d2c616176109	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 3,3''-diglucoside 20V, Positive-QTOF	splash10-0a4i-0000219700-c8f6b95d39b2d843b7bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 3,3''-diglucoside 40V, Positive-QTOF	splash10-0aor-9400005400-c388638be250ffa313a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 3,3''-diglucoside 10V, Negative-QTOF	splash10-004i-0300102900-177f083cae1fbbd03915	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 3,3''-diglucoside 20V, Negative-QTOF	splash10-0uxr-3000948300-52966726bd225ed7e034	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pallidol 3,3''-diglucoside 40V, Negative-QTOF	splash10-0udi-1000923000-9382978092e820fcdc65	2021-09-22	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

FDB015476

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752011

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Pallidol 3,3''-diglucoside (HMDB0036570)

MOL for HMDB0036570 (Pallidol 3,3''-diglucoside)

3D MOL for HMDB0036570 (Pallidol 3,3''-diglucoside)

3D SDF for HMDB0036570 (Pallidol 3,3''-diglucoside)

3D-SDF for HMDB0036570 (Pallidol 3,3''-diglucoside)

PDB for HMDB0036570 (Pallidol 3,3''-diglucoside)

3D PDB for HMDB0036570 (Pallidol 3,3''-diglucoside)

SMILES for HMDB0036570 (Pallidol 3,3''-diglucoside)

INCHI for HMDB0036570 (Pallidol 3,3''-diglucoside)

Structure for HMDB0036570 (Pallidol 3,3''-diglucoside)

3D Structure for HMDB0036570 (Pallidol 3,3''-diglucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra