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Showing metabocard for Cyanidin 3-(disinapoylsophoroside) 5-glucoside (HMDB0037979)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:15:00 UTC
Update Date2022-03-07 02:55:35 UTC
HMDB IDHMDB0037979
Secondary Accession Numbers
  • HMDB37979
Metabolite Identification
Common NameCyanidin 3-(disinapoylsophoroside) 5-glucoside
DescriptionCyanidin 3-(disinapoylsophoroside) 5-glucoside, also known as 3,3',4',5,7-pentahydroxyflavylium(1+) or 3-O-(di-O-sinapoylsophoroside), 5-O-b-D-glucopyranoside, belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Cyanidin 3-(disinapoylsophoroside) 5-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cyanidin 3-(disinapoylsophoroside) 5-glucoside has been detected, but not quantified in, brassicas and cauliflowers. This could make cyanidin 3-(disinapoylsophoroside) 5-glucoside a potential biomarker for the consumption of these foods.
Structure
Data?1563863119
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037979 (Cyanidin 3-(disinapoylsophoroside) 5-glucoside)


  Mrv0541 09071203032D          

 84 91  0  0  0  0            999 V2000
    0.2303    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    0.4228    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3787    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6193    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9043   -2.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1   3   1
M  END
Download

3D MOL for HMDB0037979 (Cyanidin 3-(disinapoylsophoroside) 5-glucoside)

HMDB0037979
     RDKit          3D
Cyanidin 3-(disinapoylsophoroside) 5-glucoside
145152  0  0  0  0  0  0  0  0999 V2000
    7.0170    4.8324    2.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631    4.6196    2.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133    4.2805    1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    4.0942    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    3.7519    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    3.3420   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584    3.0655   -2.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    2.6531   -3.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    2.6567   -3.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    2.2320   -4.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    1.7243   -5.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    0.4761   -5.6012 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7399    0.5200   -5.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -0.5455   -4.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5877   -0.5379   -3.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    0.2053   -2.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1000   -0.2686   -0.9903 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9063    0.7473   -0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -1.4812   -0.4635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5398   -2.3731   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -2.1135   -1.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5979   -2.9077   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -3.5046    0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -4.4394    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -4.7642   -0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723   -4.8177    1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -5.6634    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -5.8845    2.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -6.9799    3.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9800   -8.2341    4.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783   -9.3486    3.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -6.0463    5.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6019   -4.9156    4.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111   -3.8754    5.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -2.6343    5.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -4.8377    3.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.2860   -2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.0077   -1.7446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9639    1.0985   -1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532    1.6992   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    0.9010   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    1.4286    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    0.7239    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476   -0.5781    1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6670   -0.6948    1.3473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4059   -0.4803    2.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589    0.3769    2.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4265    0.6478    3.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7125    1.2500    4.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0533    0.0021    0.7501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8169    0.9770   -0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7126   -1.3858    0.2790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6464   -2.2751    0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2597   -1.8027    0.5601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5737   -2.0392   -0.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889    1.2806    2.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569    2.5946    3.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    3.1268    4.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    3.2637    2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.7423    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
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 77139  1  6
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 79141  1  0
 82142  1  0
 82143  1  0
 82144  1  0
 84145  1  0
M  CHG  1  63   1
M  END
Download

3D SDF for HMDB0037979 (Cyanidin 3-(disinapoylsophoroside) 5-glucoside)


  Mrv0541 09071203032D          

 84 91  0  0  0  0            999 V2000
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    8.5321   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6755   -1.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2466   -2.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5321   -3.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6756   -0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3900   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 50  9  1  6  0  0  0
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M  CHG  1   3   1
M  END
> <DATABASE_ID>
HMDB0037979

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC(O)=C(O)C=C4)O[C@H](COC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C55H60O29/c1-72-31-11-22(12-32(73-2)41(31)62)5-9-39(60)76-20-37-44(65)47(68)50(71)54(82-37)84-52-48(69)45(66)38(21-77-40(61)10-6-23-13-33(74-3)42(63)34(14-23)75-4)83-55(52)80-35-18-26-29(78-51(35)24-7-8-27(58)28(59)15-24)16-25(57)17-30(26)79-53-49(70)46(67)43(64)36(19-56)81-53/h5-18,36-38,43-50,52-56,64-71H,19-21H2,1-4H3,(H4-,57,58,59,60,61,62,63)/p+1/t36-,37-,38-,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,55+/m1/s1

> <INCHI_KEY>
OMKHCRCKDGASQY-SYFUIQBDSA-O

> <FORMULA>
C55H61O29

> <MOLECULAR_WEIGHT>
1186.0554

> <EXACT_MASS>
1185.32985099

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
113.90791635727716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.4235999999999978

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.951722053891984

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.646208284422934

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858604180656585

> <JCHEM_POLAR_SURFACE_AREA>
441.26000000000016

> <JCHEM_REFRACTIVITY>
289.76519999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037979 (Cyanidin 3-(disinapoylsophoroside) 5-glucoside)

HMDB0037979
     RDKit          3D
Cyanidin 3-(disinapoylsophoroside) 5-glucoside
145152  0  0  0  0  0  0  0  0999 V2000
    7.0170    4.8324    2.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631    4.6196    2.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133    4.2805    1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    4.0942    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    3.7519    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    3.3420   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8584    3.0655   -2.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    2.6531   -3.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    2.6567   -3.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    2.2320   -4.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    1.7243   -5.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    0.4761   -5.6012 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7399    0.5200   -5.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -0.5455   -4.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5877   -0.5379   -3.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    0.2053   -2.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1000   -0.2686   -0.9903 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9063    0.7473   -0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -1.4812   -0.4635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5398   -2.3731   -0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -2.1135   -1.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5979   -2.9077   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -3.5046    0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -4.4394    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -4.7642   -0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723   -4.8177    1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -5.6634    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -5.8845    2.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -6.9799    3.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -7.1046    4.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800   -8.2341    4.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783   -9.3486    3.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -6.0463    5.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438   -6.1333    6.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -4.9156    4.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111   -3.8754    5.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -2.6343    5.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -4.8377    3.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.2860   -2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.0077   -1.7446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9639    1.0985   -1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532    1.6992   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    0.9010   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    1.4286    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    0.7239    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476   -0.5781    1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6670   -0.6948    1.3473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4059   -0.4803    2.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4589    0.3769    2.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4265    0.6478    3.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7125    1.2500    4.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0533    0.0021    0.7501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8169    0.9770   -0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7126   -1.3858    0.2790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6464   -2.2751    0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2597   -1.8027    0.5601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5737   -2.0392   -0.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889    1.2806    2.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569    2.5946    3.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    3.1268    4.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    3.2637    2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.7423    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    3.4627    0.6572 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.2697    2.9564   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    3.8650   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    3.7058   -2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391    4.6209   -3.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    5.6971   -2.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    6.6207   -3.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    5.8938   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    6.9970   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    4.9783   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -1.7777   -4.8502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6897   -2.8891   -3.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -1.9089   -5.6376 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1059   -3.0993   -6.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.6789   -6.5675 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4789   -0.6024   -7.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    3.5933    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    3.7554    2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    3.5760    3.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    3.4109    3.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    4.1077    2.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    4.2791    4.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6573    5.4621    2.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    5.3174    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    3.8288    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    4.2336   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    3.2573   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    3.1752   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    1.4072   -6.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    2.4671   -6.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    0.0618   -4.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.2801   -3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904    1.2444   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -0.3067   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    1.4496   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -1.3294    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -1.9127    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -2.8481   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -2.3280    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -3.7697   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -4.3567    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -6.1716    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238   -7.8377    2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094   -9.9417    3.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174  -10.0302    3.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -9.0266    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -5.3378    6.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -2.4237    6.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -2.3705    4.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -1.7995    5.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -3.9450    3.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.0423   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -0.0814   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9103    0.2916    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429    1.3789    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1340    1.4480    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9700   -0.2239    3.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975    1.9531    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1717    0.0295    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6746    1.8685    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8452   -1.4277   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5250   -2.0039    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3586   -2.7618    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2173   -2.0827   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545    0.7295    3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836    2.9575    5.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851    4.3056    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    2.8747   -3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939    4.4029   -4.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    6.4757   -4.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201    7.6542   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    5.0946    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -1.8280   -5.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -3.5934   -4.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -1.8986   -4.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -3.8108   -5.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -0.6518   -7.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001   -1.1844   -6.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    3.3308    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    2.7667    4.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    2.9092    3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    4.3372    4.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257    4.5138    4.6177 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 21 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 45 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 68 70  1  0
 70 71  1  0
 70 72  2  0
 14 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  1  0
  5 79  2  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 80 83  2  0
 83 84  1  0
 83  3  1  0
 77 12  1  0
 40 16  1  0
 64 42  1  0
 72 65  1  0
 38 28  1  0
 62 44  1  0
 56 47  1  0
  1 85  1  0
  1 86  1  0
  1 87  1  0
  4 88  1  0
  6 89  1  0
  7 90  1  0
 11 91  1  0
 11 92  1  0
 12 93  1  1
 14 94  1  1
 16 95  1  6
 17 96  1  6
 18 97  1  0
 19 98  1  1
 20 99  1  0
 21100  1  6
 22101  1  0
 22102  1  0
 26103  1  0
 27104  1  0
 29105  1  0
 32106  1  0
 32107  1  0
 32108  1  0
 34109  1  0
 37110  1  0
 37111  1  0
 37112  1  0
 38113  1  0
 40114  1  1
 43115  1  0
 47116  1  6
 49117  1  6
 50118  1  0
 50119  1  0
 51120  1  0
 52121  1  1
 53122  1  0
 54123  1  6
 55124  1  0
 56125  1  1
 57126  1  0
 58127  1  0
 60128  1  0
 61129  1  0
 66130  1  0
 67131  1  0
 69132  1  0
 71133  1  0
 72134  1  0
 73135  1  6
 74136  1  0
 75137  1  1
 76138  1  0
 77139  1  6
 78140  1  0
 79141  1  0
 82142  1  0
 82143  1  0
 82144  1  0
 84145  1  0
M  CHG  1  63   1
M  END
Download

PDB for HMDB0037979 (Cyanidin 3-(disinapoylsophoroside) 5-glucoside)

HEADER    PROTEIN                                 07-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-12         0                                  
HETATM    1  C   UNK     0       0.430   0.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.765   0.789   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.866   0.789   0.000  0.00  0.00           O+1
HETATM    4  C   UNK     0       0.430  -1.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.112   0.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.765   2.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.194   0.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.866  -2.265   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.765  -2.265   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.440   0.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.112   3.112   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.194  -1.489   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.555   0.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.440   2.342   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.762   0.006   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.555  -2.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.889   0.051   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.781   3.112   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.889  -1.489   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.555  -3.812   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.224   0.789   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.222  -3.812   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.556  -4.582   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.556  -6.122   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.222  -6.892   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.888  -6.122   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.888  -4.582   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.555  -6.892   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.222  -8.432   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.889  -6.892   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.889  -3.812   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.223  -4.582   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.742  -2.471   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.282  -2.471   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.052  -3.805   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.282  -5.139   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.742  -5.139   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.972  -3.805   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.432  -3.805   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.972  -6.472   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.052  -6.472   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.592  -3.805   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.052  -1.138   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.592  -1.138   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.431  -4.575   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.431  -6.115   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.765  -6.885   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.098  -6.115   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.098  -4.575   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.765  -3.805   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.432  -6.885   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.765  -8.425   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.903  -6.885   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.903  -8.425   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.237  -9.965   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.571 -10.735   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.571 -12.275   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.237 -13.045   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.904 -12.275   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.904 -10.735   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.570  -9.965   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.236 -10.735   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.903  -9.965   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.431 -10.735   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -8.905 -13.045   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.237 -14.585   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -4.904 -15.355   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -8.905  -9.965   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -10.238 -10.735   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      11.926   1.172   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      17.260  -0.368   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      18.594  -1.138   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      18.594  -2.678   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      17.260  -3.448   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      15.927  -2.678   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      15.927  -1.138   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      14.593  -0.368   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      13.259  -1.138   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      11.926  -0.368   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      19.928  -3.448   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      17.260  -4.988   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      15.927  -5.758   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      19.928  -0.368   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      21.261  -1.138   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   12                                                       
CONECT    9    4   50                                                       
CONECT   10    5   14   15                                                  
CONECT   11    6   14                                                       
CONECT   12    7   16    8                                                  
CONECT   13    7   17                                                       
CONECT   14   10   18   11                                                  
CONECT   15   10                                                            
CONECT   16   12   19   20                                                  
CONECT   17   13   21   19                                                  
CONECT   18   14                                                            
CONECT   19   16   17                                                       
CONECT   20   16   27                                                       
CONECT   21   17                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   20   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   33   39                                                  
CONECT   39   38   49                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34   44                                                       
CONECT   44   43   79                                                       
CONECT   45   46   50                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   39   48   50                                                  
CONECT   50    9   49   45                                                  
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46   54                                                       
CONECT   54   53   63                                                       
CONECT   55   56   60                                                       
CONECT   56   55   57   68                                                  
CONECT   57   56   58   65                                                  
CONECT   58   57   59   66                                                  
CONECT   59   58   60                                                       
CONECT   60   59   55   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   54   62   64                                                  
CONECT   64   63                                                            
CONECT   65   57                                                            
CONECT   66   58   67                                                       
CONECT   67   66                                                            
CONECT   68   56   69                                                       
CONECT   69   68                                                            
CONECT   70   79                                                            
CONECT   71   72   76                                                       
CONECT   72   71   73   83                                                  
CONECT   73   72   74   80                                                  
CONECT   74   73   75   81                                                  
CONECT   75   74   76                                                       
CONECT   76   75   71   77                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   44   70   78                                                  
CONECT   80   73                                                            
CONECT   81   74   82                                                       
CONECT   82   81                                                            
CONECT   83   72   84                                                       
CONECT   84   83                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  182    0
END
Download

3D PDB for HMDB0037979 (Cyanidin 3-(disinapoylsophoroside) 5-glucoside)

COMPND    HMDB0037979
HETATM    1  C1  UNL     1       7.017   4.832   2.051  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.763   4.620   2.596  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.613   4.281   1.957  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.430   4.094   0.600  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.226   3.752   0.033  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.957   3.342  -1.329  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.858   3.065  -2.268  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.391   2.653  -3.586  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.138   2.657  -3.814  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.168   2.232  -4.609  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.760   1.724  -5.878  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.993   0.476  -5.601  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.740   0.520  -5.044  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.727  -0.545  -4.039  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.588  -0.538  -3.316  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.279   0.205  -2.274  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.100  -0.269  -0.990  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.906   0.747  -0.077  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.428  -1.481  -0.464  1.00  0.00           C  
HETATM   20  O7  UNL     1       1.540  -2.373  -0.315  1.00  0.00           O  
HETATM   21  C14 UNL     1      -0.631  -2.113  -1.219  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.598  -2.908  -0.378  1.00  0.00           C  
HETATM   23  O8  UNL     1      -0.912  -3.505   0.825  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.143  -4.439   0.394  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.244  -4.764  -0.735  1.00  0.00           O  
HETATM   26  C17 UNL     1       0.972  -4.818   1.565  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.964  -5.663   1.583  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.695  -5.885   2.844  1.00  0.00           C  
HETATM   29  C20 UNL     1       3.435  -6.980   3.119  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.281  -7.105   4.266  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.980  -8.234   4.448  1.00  0.00           O  
HETATM   32  C22 UNL     1       4.978  -9.349   3.569  1.00  0.00           C  
HETATM   33  C23 UNL     1       4.338  -6.046   5.132  1.00  0.00           C  
HETATM   34  O11 UNL     1       5.144  -6.133   6.255  1.00  0.00           O  
HETATM   35  C24 UNL     1       3.602  -4.916   4.895  1.00  0.00           C  
HETATM   36  O12 UNL     1       3.711  -3.875   5.792  1.00  0.00           O  
HETATM   37  C25 UNL     1       3.096  -2.634   5.710  1.00  0.00           C  
HETATM   38  C26 UNL     1       2.785  -4.838   3.760  1.00  0.00           C  
HETATM   39  O13 UNL     1      -1.452  -1.286  -2.051  1.00  0.00           O  
HETATM   40  C27 UNL     1      -1.121  -0.008  -1.745  1.00  0.00           C  
HETATM   41  O14 UNL     1      -1.964   1.098  -1.971  1.00  0.00           O  
HETATM   42  C28 UNL     1      -2.553   1.699  -0.841  1.00  0.00           C  
HETATM   43  C29 UNL     1      -3.423   0.901  -0.094  1.00  0.00           C  
HETATM   44  C30 UNL     1      -3.984   1.429   1.045  1.00  0.00           C  
HETATM   45  C31 UNL     1      -4.859   0.724   1.807  1.00  0.00           C  
HETATM   46  O15 UNL     1      -5.248  -0.578   1.379  1.00  0.00           O  
HETATM   47  C32 UNL     1      -6.667  -0.695   1.347  1.00  0.00           C  
HETATM   48  O16 UNL     1      -7.406  -0.480   2.469  1.00  0.00           O  
HETATM   49  C33 UNL     1      -8.459   0.377   2.077  1.00  0.00           C  
HETATM   50  C34 UNL     1      -9.426   0.648   3.155  1.00  0.00           C  
HETATM   51  O17 UNL     1      -8.713   1.250   4.211  1.00  0.00           O  
HETATM   52  C35 UNL     1      -9.053   0.002   0.750  1.00  0.00           C  
HETATM   53  O18 UNL     1      -8.817   0.977  -0.255  1.00  0.00           O  
HETATM   54  C36 UNL     1      -8.713  -1.386   0.279  1.00  0.00           C  
HETATM   55  O19 UNL     1      -9.646  -2.275   0.801  1.00  0.00           O  
HETATM   56  C37 UNL     1      -7.260  -1.803   0.560  1.00  0.00           C  
HETATM   57  O20 UNL     1      -6.574  -2.039  -0.593  1.00  0.00           O  
HETATM   58  C38 UNL     1      -5.389   1.281   2.937  1.00  0.00           C  
HETATM   59  C39 UNL     1      -5.057   2.595   3.343  1.00  0.00           C  
HETATM   60  O21 UNL     1      -5.619   3.127   4.511  1.00  0.00           O  
HETATM   61  C40 UNL     1      -4.187   3.264   2.531  1.00  0.00           C  
HETATM   62  C41 UNL     1      -3.627   2.742   1.375  1.00  0.00           C  
HETATM   63  O22 UNL     1      -2.821   3.463   0.657  1.00  0.00           O1+
HETATM   64  C42 UNL     1      -2.270   2.956  -0.475  1.00  0.00           C  
HETATM   65  C43 UNL     1      -1.403   3.865  -1.215  1.00  0.00           C  
HETATM   66  C44 UNL     1      -1.128   3.706  -2.541  1.00  0.00           C  
HETATM   67  C45 UNL     1      -0.339   4.621  -3.247  1.00  0.00           C  
HETATM   68  C46 UNL     1       0.171   5.697  -2.624  1.00  0.00           C  
HETATM   69  O23 UNL     1       0.934   6.621  -3.302  1.00  0.00           O  
HETATM   70  C47 UNL     1      -0.095   5.894  -1.235  1.00  0.00           C  
HETATM   71  O24 UNL     1       0.465   6.997  -0.696  1.00  0.00           O  
HETATM   72  C48 UNL     1      -0.868   4.978  -0.576  1.00  0.00           C  
HETATM   73  C49 UNL     1       1.775  -1.778  -4.850  1.00  0.00           C  
HETATM   74  O25 UNL     1       1.690  -2.889  -3.989  1.00  0.00           O  
HETATM   75  C50 UNL     1       3.055  -1.909  -5.638  1.00  0.00           C  
HETATM   76  O26 UNL     1       3.106  -3.099  -6.362  1.00  0.00           O  
HETATM   77  C51 UNL     1       3.195  -0.679  -6.568  1.00  0.00           C  
HETATM   78  O27 UNL     1       4.479  -0.602  -7.054  1.00  0.00           O  
HETATM   79  C52 UNL     1       2.134   3.593   0.921  1.00  0.00           C  
HETATM   80  C53 UNL     1       2.262   3.755   2.259  1.00  0.00           C  
HETATM   81  O28 UNL     1       1.223   3.576   3.118  1.00  0.00           O  
HETATM   82  C54 UNL     1       0.275   3.411   3.884  1.00  0.00           C  
HETATM   83  C55 UNL     1       3.508   4.108   2.814  1.00  0.00           C  
HETATM   84  O29 UNL     1       3.636   4.279   4.176  1.00  0.00           O  
HETATM   85  H1  UNL     1       7.657   5.462   2.730  1.00  0.00           H  
HETATM   86  H2  UNL     1       7.013   5.317   1.073  1.00  0.00           H  
HETATM   87  H3  UNL     1       7.517   3.829   1.933  1.00  0.00           H  
HETATM   88  H4  UNL     1       5.279   4.234  -0.058  1.00  0.00           H  
HETATM   89  H5  UNL     1       1.894   3.257  -1.633  1.00  0.00           H  
HETATM   90  H6  UNL     1       4.896   3.175  -2.016  1.00  0.00           H  
HETATM   91  H7  UNL     1       4.712   1.407  -6.374  1.00  0.00           H  
HETATM   92  H8  UNL     1       3.213   2.467  -6.479  1.00  0.00           H  
HETATM   93  H9  UNL     1       3.623   0.062  -4.669  1.00  0.00           H  
HETATM   94  H10 UNL     1       2.649  -0.280  -3.471  1.00  0.00           H  
HETATM   95  H11 UNL     1       0.690   1.244  -2.262  1.00  0.00           H  
HETATM   96  H12 UNL     1       2.140  -0.307  -1.231  1.00  0.00           H  
HETATM   97  H13 UNL     1       0.335   1.450  -0.538  1.00  0.00           H  
HETATM   98  H14 UNL     1       0.111  -1.329   0.622  1.00  0.00           H  
HETATM   99  H15 UNL     1       2.104  -1.913   0.365  1.00  0.00           H  
HETATM  100  H16 UNL     1      -0.224  -2.848  -1.975  1.00  0.00           H  
HETATM  101  H17 UNL     1      -2.403  -2.328   0.091  1.00  0.00           H  
HETATM  102  H18 UNL     1      -2.027  -3.770  -0.861  1.00  0.00           H  
HETATM  103  H19 UNL     1       0.740  -4.357   2.553  1.00  0.00           H  
HETATM  104  H20 UNL     1       2.217  -6.172   0.691  1.00  0.00           H  
HETATM  105  H21 UNL     1       3.424  -7.838   2.469  1.00  0.00           H  
HETATM  106  H22 UNL     1       5.909  -9.942   3.743  1.00  0.00           H  
HETATM  107  H23 UNL     1       4.117 -10.030   3.768  1.00  0.00           H  
HETATM  108  H24 UNL     1       5.015  -9.027   2.485  1.00  0.00           H  
HETATM  109  H25 UNL     1       5.182  -5.338   6.911  1.00  0.00           H  
HETATM  110  H26 UNL     1       2.359  -2.424   6.486  1.00  0.00           H  
HETATM  111  H27 UNL     1       2.680  -2.371   4.713  1.00  0.00           H  
HETATM  112  H28 UNL     1       3.877  -1.799   5.906  1.00  0.00           H  
HETATM  113  H29 UNL     1       2.257  -3.945   3.626  1.00  0.00           H  
HETATM  114  H30 UNL     1      -1.071  -0.042  -0.582  1.00  0.00           H  
HETATM  115  H31 UNL     1      -3.640  -0.081  -0.407  1.00  0.00           H  
HETATM  116  H32 UNL     1      -6.910   0.292   0.726  1.00  0.00           H  
HETATM  117  H33 UNL     1      -7.943   1.379   1.883  1.00  0.00           H  
HETATM  118  H34 UNL     1     -10.134   1.448   2.806  1.00  0.00           H  
HETATM  119  H35 UNL     1      -9.970  -0.224   3.568  1.00  0.00           H  
HETATM  120  H36 UNL     1      -8.097   1.953   3.866  1.00  0.00           H  
HETATM  121  H37 UNL     1     -10.172   0.029   0.879  1.00  0.00           H  
HETATM  122  H38 UNL     1      -8.675   1.868   0.135  1.00  0.00           H  
HETATM  123  H39 UNL     1      -8.845  -1.428  -0.816  1.00  0.00           H  
HETATM  124  H40 UNL     1     -10.525  -2.004   0.468  1.00  0.00           H  
HETATM  125  H41 UNL     1      -7.359  -2.762   1.154  1.00  0.00           H  
HETATM  126  H42 UNL     1      -7.217  -2.083  -1.340  1.00  0.00           H  
HETATM  127  H43 UNL     1      -6.054   0.729   3.574  1.00  0.00           H  
HETATM  128  H44 UNL     1      -5.084   2.957   5.390  1.00  0.00           H  
HETATM  129  H45 UNL     1      -3.885   4.306   2.807  1.00  0.00           H  
HETATM  130  H46 UNL     1      -1.519   2.875  -3.125  1.00  0.00           H  
HETATM  131  H47 UNL     1      -0.194   4.403  -4.318  1.00  0.00           H  
HETATM  132  H48 UNL     1       1.121   6.476  -4.288  1.00  0.00           H  
HETATM  133  H49 UNL     1       1.020   7.654  -1.217  1.00  0.00           H  
HETATM  134  H50 UNL     1      -1.086   5.095   0.461  1.00  0.00           H  
HETATM  135  H51 UNL     1       0.901  -1.828  -5.568  1.00  0.00           H  
HETATM  136  H52 UNL     1       1.111  -3.593  -4.434  1.00  0.00           H  
HETATM  137  H53 UNL     1       3.910  -1.899  -4.944  1.00  0.00           H  
HETATM  138  H54 UNL     1       2.624  -3.811  -5.834  1.00  0.00           H  
HETATM  139  H55 UNL     1       2.463  -0.652  -7.355  1.00  0.00           H  
HETATM  140  H56 UNL     1       5.100  -1.184  -6.609  1.00  0.00           H  
HETATM  141  H57 UNL     1       1.155   3.331   0.529  1.00  0.00           H  
HETATM  142  H58 UNL     1       0.468   2.767   4.848  1.00  0.00           H  
HETATM  143  H59 UNL     1      -0.698   2.909   3.468  1.00  0.00           H  
HETATM  144  H60 UNL     1      -0.180   4.337   4.378  1.00  0.00           H  
HETATM  145  H61 UNL     1       4.526   4.514   4.618  1.00  0.00           H  
CONECT    1    2   85   86   87
CONECT    2    3
CONECT    3    4    4   83
CONECT    4    5   88
CONECT    5    6   79   79
CONECT    6    7    7   89
CONECT    7    8   90
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   91   92
CONECT   12   13   77   93
CONECT   13   14
CONECT   14   15   73   94
CONECT   15   16
CONECT   16   17   40   95
CONECT   17   18   19   96
CONECT   18   97
CONECT   19   20   21   98
CONECT   20   99
CONECT   21   22   39  100
CONECT   22   23  101  102
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27  103
CONECT   27   28  104
CONECT   28   29   29   38
CONECT   29   30  105
CONECT   30   31   33   33
CONECT   31   32
CONECT   32  106  107  108
CONECT   33   34   35
CONECT   34  109
CONECT   35   36   38   38
CONECT   36   37
CONECT   37  110  111  112
CONECT   38  113
CONECT   39   40
CONECT   40   41  114
CONECT   41   42
CONECT   42   43   43   64
CONECT   43   44  115
CONECT   44   45   45   62
CONECT   45   46   58
CONECT   46   47
CONECT   47   48   56  116
CONECT   48   49
CONECT   49   50   52  117
CONECT   50   51  118  119
CONECT   51  120
CONECT   52   53   54  121
CONECT   53  122
CONECT   54   55   56  123
CONECT   55  124
CONECT   56   57  125
CONECT   57  126
CONECT   58   59   59  127
CONECT   59   60   61
CONECT   60  128
CONECT   61   62   62  129
CONECT   62   63
CONECT   63   64   64
CONECT   64   65
CONECT   65   66   66   72
CONECT   66   67  130
CONECT   67   68   68  131
CONECT   68   69   70
CONECT   69  132
CONECT   70   71   72   72
CONECT   71  133
CONECT   72  134
CONECT   73   74   75  135
CONECT   74  136
CONECT   75   76   77  137
CONECT   76  138
CONECT   77   78  139
CONECT   78  140
CONECT   79   80  141
CONECT   80   81   83   83
CONECT   81   82
CONECT   82  142  143  144
CONECT   83   84
CONECT   84  145
END
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SMILES for HMDB0037979 (Cyanidin 3-(disinapoylsophoroside) 5-glucoside)

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC(O)=C(O)C=C4)O[C@H](COC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O
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INCHI for HMDB0037979 (Cyanidin 3-(disinapoylsophoroside) 5-glucoside)

InChI=1S/C55H60O29/c1-72-31-11-22(12-32(73-2)41(31)62)5-9-39(60)76-20-37-44(65)47(68)50(71)54(82-37)84-52-48(69)45(66)38(21-77-40(61)10-6-23-13-33(74-3)42(63)34(14-23)75-4)83-55(52)80-35-18-26-29(78-51(35)24-7-8-27(58)28(59)15-24)16-25(57)17-30(26)79-53-49(70)46(67)43(64)36(19-56)81-53/h5-18,36-38,43-50,52-56,64-71H,19-21H2,1-4H3,(H4-,57,58,59,60,61,62,63)/p+1/t36-,37-,38-,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,55+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,3',4',5,7-Pentahydroxyflavylium(1+)HMDB
3-O-(Di-O-sinapoylsophoroside), 5-O-b-D-glucopyranosideHMDB
Cyanidin 3-(6'',6'''-disinapylsophoroside)-5-glucosideHMDB
Cyanidin 3-O-(di-O-sinapoylsophoroside) 5-glucosideHMDB
Cyanidin 3-O-(di-O-sinapoylsophoroside) 5-O-b-D-glucopyranosideHMDB
Chemical FormulaC55H61O29
Average Molecular Weight1186.0554
Monoisotopic Molecular Weight1185.32985099
IUPAC Name3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
Traditional Name3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
CAS Registry Number110202-93-2
SMILES
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC(O)=C(O)C=C4)O[C@H](COC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O
InChI Identifier
InChI=1S/C55H60O29/c1-72-31-11-22(12-32(73-2)41(31)62)5-9-39(60)76-20-37-44(65)47(68)50(71)54(82-37)84-52-48(69)45(66)38(21-77-40(61)10-6-23-13-33(74-3)42(63)34(14-23)75-4)83-55(52)80-35-18-26-29(78-51(35)24-7-8-27(58)28(59)15-24)16-25(57)17-30(26)79-53-49(70)46(67)43(64)36(19-56)81-53/h5-18,36-38,43-50,52-56,64-71H,19-21H2,1-4H3,(H4-,57,58,59,60,61,62,63)/p+1/t36-,37-,38-,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,55+/m1/s1
InChI KeyOMKHCRCKDGASQY-SYFUIQBDSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAnthocyanidin 3-O-6-p-coumaroyl glycosides
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP2.51ALOGPS
logP1.42ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area441.26 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity289.77 m³·mol⁻¹ChemAxon
Polarizability113.91 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+320.56330932474
DeepCCS[M-H]-318.84130932474
DeepCCS[M-2H]-352.87330932474
DeepCCS[M+Na]+326.7230932474
AllCCS[M+H]+316.032859911
AllCCS[M+H-H2O]+316.832859911
AllCCS[M+NH4]+315.132859911
AllCCS[M+Na]+314.932859911
AllCCS[M-H]-286.432859911
AllCCS[M+Na-2H]-291.932859911
AllCCS[M+HCOO]-297.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(disinapoylsophoroside) 5-glucoside 10V, Positive-QTOFsplash10-000i-0930000000-34964c31acb6bbf004772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(disinapoylsophoroside) 5-glucoside 20V, Positive-QTOFsplash10-0f79-1940000000-0e6b37b08e8aab6511372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(disinapoylsophoroside) 5-glucoside 40V, Positive-QTOFsplash10-0ika-4910000000-e82271ffeea93e3fbea32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(disinapoylsophoroside) 5-glucoside 10V, Negative-QTOFsplash10-001i-1910000000-42947d350db3fe9be0da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(disinapoylsophoroside) 5-glucoside 20V, Negative-QTOFsplash10-0ue9-3940000001-4f8f3e8a58e0fe302c612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(disinapoylsophoroside) 5-glucoside 40V, Negative-QTOFsplash10-052f-9200000000-fe2afa2c75c32a7fc0b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(disinapoylsophoroside) 5-glucoside 10V, Positive-QTOFsplash10-05n0-2920000000-fd7abdc801999cf69ed32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(disinapoylsophoroside) 5-glucoside 20V, Positive-QTOFsplash10-0ay1-9841006343-a91239ff749ac086553e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanidin 3-(disinapoylsophoroside) 5-glucoside 40V, Positive-QTOFsplash10-0ky0-0790000022-6f3644073ab34b90fab42021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017164
KNApSAcK IDC00006854
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752261
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .