Hmdb loader

Showing metabocard for Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) (HMDB0301999)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 05:34:36 UTC
Update Date2021-09-23 05:34:36 UTC
HMDB IDHMDB0301999
Secondary Accession NumbersNone
Metabolite Identification
Common NamePelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside)
DescriptionPelargonidin 3-o-[2-o-(6-(e)-caffeoyl-beta-d-glucopyranosyl)-6-o-(e)-feruloyl-beta-d-glucopyranoside] 5-o-(beta-d-glucopyranoside) is a member of the class of compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. Anthocyanidin 3-o-6-p-coumaroyl glycosides 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. Pelargonidin 3-o-[2-o-(6-(e)-caffeoyl-beta-d-glucopyranosyl)-6-o-(e)-feruloyl-beta-d-glucopyranoside] 5-o-(beta-d-glucopyranoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin 3-o-[2-o-(6-(e)-caffeoyl-beta-d-glucopyranosyl)-6-o-(e)-feruloyl-beta-d-glucopyranoside] 5-o-(beta-d-glucopyranoside) can be found in radish, which makes pelargonidin 3-o-[2-o-(6-(e)-caffeoyl-beta-d-glucopyranosyl)-6-o-(e)-feruloyl-beta-d-glucopyranoside] 5-o-(beta-d-glucopyranoside) a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301999 (Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))


  Mrv0541 02241221382D          

 78 85  0  0  0  0            999 V2000
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M  CHG  1   5   1
M  END
Download

3D MOL for HMDB0301999 (Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

HMDB0301999
     RDKit          3D
Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl...
133140  0  0  0  0  0  0  0  0999 V2000
   -9.9410    4.9896    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8328    4.9309    0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386    4.5306    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5471    4.1854    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    3.7876    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    3.3863    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
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 73129  1  6
 74130  1  0
 75131  1  0
 76132  1  0
 78133  1  0
M  CHG  1  37   1
M  END
Download

3D SDF for HMDB0301999 (Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))


  Mrv0541 02241221382D          

 78 85  0  0  0  0            999 V2000
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 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 37 20  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  6  0  0  0
 35 39  1  1  0  0  0
 34 40  1  6  0  0  0
 33 41  1  1  0  0  0
 41 42  1  0  0  0  0
 48 38  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  6  0  0  0
 46 50  1  1  0  0  0
 45 51  1  6  0  0  0
 44 52  1  1  0  0  0
 52 53  1  0  0  0  0
 63 42  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 56 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 57 65  1  0  0  0  0
 65 66  1  0  0  0  0
 76 53  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
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 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 67 72  1  0  0  0  0
 69 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 68 78  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
HMDB0301999

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)C3=CC=C(O)C=C3)[C@H](O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C52H54O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(60)71-21-37-42(63)45(66)49(78-51-47(68)44(65)41(62)36(76-51)20-70-38(59)12-4-22-2-10-28(56)30(58)14-22)52(77-37)74-34-18-27-31(72-48(34)24-6-8-25(54)9-7-24)16-26(55)17-32(27)73-50-46(67)43(64)40(61)35(19-53)75-50/h2-18,35-37,40-47,49-53,61-68H,19-21H2,1H3,(H4-,54,55,56,57,58,59,60)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1

> <INCHI_KEY>
GLVCXPXHQUEMAZ-NELIWPSSSA-O

> <FORMULA>
C52H55O26

> <MOLECULAR_WEIGHT>
1095.9775

> <EXACT_MASS>
1095.298156932

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
107.16677735849717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.1816999999999975

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.300701284048378

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.658506668497286

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858604180656167

> <JCHEM_POLAR_SURFACE_AREA>
413.57000000000005

> <JCHEM_REFRACTIVITY>
270.3756

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-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 HMDB0301999 (Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

HMDB0301999
     RDKit          3D
Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl...
133140  0  0  0  0  0  0  0  0999 V2000
   -9.9410    4.9896    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8328    4.9309    0.8814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386    4.5306    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5471    4.1854    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549    3.7876    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    3.3863    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754    3.3164    2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    2.8920    3.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    2.7810    4.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    2.6138    2.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    2.1864    3.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    2.0511    2.0055 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4068   -3.9007    1.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -4.7248    2.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5179   -4.0886    3.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -3.4583    4.4038 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7194   -2.0661    3.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -2.0696    2.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7601   -5.2560    5.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0046   -3.7830    2.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -5.3553    2.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1119   -6.7252    2.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -5.6688    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6515   -7.3442   -1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -5.0302   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -3.6783   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -2.7707   -2.3751 O   0  0  0  0  0  3  0  0  0  0  0  0
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   -2.3170   -0.6064   -3.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -1.1771   -4.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.4143   -5.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    0.9425   -5.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301    1.7260   -6.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.5316   -4.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368    0.7298   -3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    2.1558   -0.5032 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9426    1.8590   -0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.9877   -2.3503 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3421    0.7719   -2.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    0.5913   -3.8026 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8873   -0.8280   -3.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696   -0.9649   -2.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6087   -4.5611    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2069   -4.7547    2.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1356   -3.7488    3.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349   -3.9635    4.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -2.5915    3.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8908   -2.4217    1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    1.5776   -3.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2417    1.3104   -4.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    2.9290   -3.8708 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7790    3.9533   -4.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    3.1493   -2.7259 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1555    4.2845   -3.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    3.3627    0.3467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5423    4.5055   -0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0963    4.2567    2.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3302    3.7602   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2614    3.1322    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175    3.5469    3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2343    2.9996    3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6837    0.2785    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -1.7065    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -5.6245    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -3.2685    5.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -1.4227    3.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -1.5350    4.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -1.3484    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -3.5220    4.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -5.0036    6.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4943   -5.4187    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -6.8513    3.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   -6.4506    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1604   -1.5996   -4.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -0.8767   -4.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054   -1.3451   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266   -4.0685   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805   -5.3750    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057   -5.6965    2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666   -3.3378    5.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3927   -1.4856    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1490    2.0193   -5.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  2  0
 50 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 46 71  1  0
 71 72  1  0
 71 73  1  0
 73 74  1  0
  5 75  2  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 77  3  1  0
 73 12  1  0
 38 16  1  0
 45 39  1  0
 69 48  1  0
 36 18  1  0
 64 57  1  0
 30 21  1  0
  1 79  1  0
  1 80  1  0
  1 81  1  0
  4 82  1  0
  6 83  1  0
  7 84  1  0
 11 85  1  0
 11 86  1  0
 12 87  1  1
 14 88  1  1
 17 89  1  0
 21 90  1  1
 23 91  1  1
 24 92  1  0
 24 93  1  0
 25 94  1  0
 26 95  1  1
 27 96  1  0
 28 97  1  1
 29 98  1  0
 30 99  1  6
 31100  1  0
 32101  1  0
 34102  1  0
 35103  1  0
 40104  1  0
 41105  1  0
 43106  1  0
 44107  1  0
 45108  1  0
 46109  1  6
 48110  1  6
 50111  1  6
 51112  1  0
 51113  1  0
 55114  1  0
 56115  1  0
 58116  1  0
 59117  1  0
 61118  1  0
 63119  1  0
 64120  1  0
 65121  1  1
 66122  1  0
 67123  1  6
 68124  1  0
 69125  1  1
 70126  1  0
 71127  1  1
 72128  1  0
 73129  1  6
 74130  1  0
 75131  1  0
 76132  1  0
 78133  1  0
M  CHG  1  37   1
M  END
Download

PDB for HMDB0301999 (Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.906  -1.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.906   0.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.577  -2.259   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.266  -2.259   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.577   0.789   0.000  0.00  0.00           O+1
HETATM    6  C   UNK     0      -3.266   0.789   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.719  -1.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.601  -1.489   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.266  -3.812   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.719   0.051   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.601   0.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.047   0.789   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.935   0.789   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.401   0.051   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.047   2.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.729   0.789   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.401   3.112   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.729   2.342   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.070   3.112   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.057  -2.250   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.933  -3.812   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.267  -4.582   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.267  -6.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.933  -6.892   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.600  -6.122   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.600  -4.582   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.266  -6.892   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.933  -8.432   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.601  -6.892   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.601  -3.812   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.934  -4.582   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.724  -4.560   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.724  -6.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.057  -6.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.391  -6.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.391  -4.560   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.057  -3.790   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.725  -3.790   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.725  -6.870   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.057  -8.410   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.610  -6.870   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.610  -8.410   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.035  -5.124   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.575  -5.124   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.345  -3.790   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.575  -2.457   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.035  -2.457   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.265  -3.790   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.265  -1.123   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.345  -1.123   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.885  -3.790   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.345  -6.458   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.885  -6.458   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -6.000  -9.744   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.540  -9.744   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.310 -11.078   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.540 -12.411   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.000 -12.411   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.230 -11.078   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -9.850 -11.078   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -3.690 -11.078   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.920  -9.744   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.380  -9.744   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.610 -11.078   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -8.310 -13.745   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -7.540 -15.079   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      16.219  -7.998   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      17.553  -8.768   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.553 -10.308   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      16.219 -11.078   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      14.886 -10.308   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.886  -8.768   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      18.887 -11.078   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      13.552  -7.998   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      13.552  -6.458   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      12.218  -5.688   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      12.218  -4.148   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      18.887  -7.998   0.000  0.00  0.00           O+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   10   20                                                  
CONECT    8    4   11                                                       
CONECT    9    4   26                                                       
CONECT   10    5   12    7                                                  
CONECT   11    6   13    8                                                  
CONECT   12   10   14   15                                                  
CONECT   13   11                                                            
CONECT   14   12   16                                                       
CONECT   15   12   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   18                                                       
CONECT   18   16   19   17                                                  
CONECT   19   18                                                            
CONECT   20    7   37                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26    9   25   21                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   20   36   32                                                  
CONECT   38   36   48                                                       
CONECT   39   35                                                            
CONECT   40   34                                                            
CONECT   41   33   42                                                       
CONECT   42   41   63                                                       
CONECT   43   44   48                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   38   47   43                                                  
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   45                                                            
CONECT   52   44   53                                                       
CONECT   53   52   76                                                       
CONECT   54   55   59                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   60                                                  
CONECT   57   56   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   54   61                                                  
CONECT   60   56                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   42   62   64                                                  
CONECT   64   63                                                            
CONECT   65   57   66                                                       
CONECT   66   65                                                            
CONECT   67   68   72                                                       
CONECT   68   67   69   78                                                  
CONECT   69   68   70   73                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   67   74                                                  
CONECT   73   69                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76                                                       
CONECT   76   53   75   77                                                  
CONECT   77   76                                                            
CONECT   78   68                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  170    0
END
Download

3D PDB for HMDB0301999 (Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

COMPND    HMDB0301999
HETATM    1  C1  UNL     1      -9.941   4.990   2.304  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.833   4.931   0.881  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.639   4.531   0.287  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.547   4.185   1.077  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.355   3.788   0.515  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.175   3.386   1.250  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.175   3.316   2.554  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.917   2.892   3.222  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.865   2.781   4.462  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.788   2.614   2.475  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.610   2.186   3.115  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.567   2.051   2.005  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.010   1.242   1.014  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.049   0.950   0.053  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.777   0.288  -0.967  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.010  -1.023  -1.164  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.528  -1.997  -0.276  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.778  -3.339  -0.484  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.324  -4.339   0.386  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.407  -3.901   1.484  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.815  -4.725   2.562  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.518  -4.089   3.721  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.506  -3.458   4.404  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.719  -2.066   3.825  1.00  0.00           C  
HETATM   25  O8  UNL     1       2.063  -2.070   2.496  1.00  0.00           O  
HETATM   26  C18 UNL     1       2.820  -4.176   4.483  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.760  -5.256   5.392  1.00  0.00           O  
HETATM   28  C19 UNL     1       3.282  -4.731   3.180  1.00  0.00           C  
HETATM   29  O10 UNL     1       4.005  -3.783   2.456  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.153  -5.355   2.411  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.112  -6.725   2.817  1.00  0.00           O  
HETATM   32  C21 UNL     1      -0.612  -5.669   0.133  1.00  0.00           C  
HETATM   33  C22 UNL     1      -1.352  -6.014  -0.982  1.00  0.00           C  
HETATM   34  O12 UNL     1      -1.651  -7.344  -1.253  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.791  -5.030  -1.824  1.00  0.00           C  
HETATM   36  C24 UNL     1      -1.505  -3.678  -1.577  1.00  0.00           C  
HETATM   37  O13 UNL     1      -1.933  -2.771  -2.375  1.00  0.00           O1+
HETATM   38  C25 UNL     1      -1.744  -1.452  -2.260  1.00  0.00           C  
HETATM   39  C26 UNL     1      -2.317  -0.606  -3.278  1.00  0.00           C  
HETATM   40  C27 UNL     1      -3.106  -1.177  -4.283  1.00  0.00           C  
HETATM   41  C28 UNL     1      -3.660  -0.414  -5.286  1.00  0.00           C  
HETATM   42  C29 UNL     1      -3.464   0.942  -5.348  1.00  0.00           C  
HETATM   43  O14 UNL     1      -4.030   1.726  -6.375  1.00  0.00           O  
HETATM   44  C30 UNL     1      -2.692   1.532  -4.373  1.00  0.00           C  
HETATM   45  C31 UNL     1      -2.137   0.730  -3.358  1.00  0.00           C  
HETATM   46  C32 UNL     1       0.645   2.156  -0.503  1.00  0.00           C  
HETATM   47  O15 UNL     1       1.943   1.859  -0.943  1.00  0.00           O  
HETATM   48  C33 UNL     1       2.075   1.988  -2.350  1.00  0.00           C  
HETATM   49  O16 UNL     1       2.342   0.772  -2.871  1.00  0.00           O  
HETATM   50  C34 UNL     1       3.289   0.591  -3.803  1.00  0.00           C  
HETATM   51  C35 UNL     1       3.887  -0.828  -3.794  1.00  0.00           C  
HETATM   52  O17 UNL     1       4.470  -0.965  -2.486  1.00  0.00           O  
HETATM   53  C36 UNL     1       5.129  -2.092  -2.086  1.00  0.00           C  
HETATM   54  O18 UNL     1       5.221  -3.042  -2.905  1.00  0.00           O  
HETATM   55  C37 UNL     1       5.706  -2.177  -0.743  1.00  0.00           C  
HETATM   56  C38 UNL     1       6.355  -3.240  -0.313  1.00  0.00           C  
HETATM   57  C39 UNL     1       6.950  -3.402   0.987  1.00  0.00           C  
HETATM   58  C40 UNL     1       7.609  -4.561   1.301  1.00  0.00           C  
HETATM   59  C41 UNL     1       8.207  -4.755   2.546  1.00  0.00           C  
HETATM   60  C42 UNL     1       8.136  -3.749   3.493  1.00  0.00           C  
HETATM   61  O19 UNL     1       8.735  -3.963   4.720  1.00  0.00           O  
HETATM   62  C43 UNL     1       7.484  -2.592   3.194  1.00  0.00           C  
HETATM   63  O20 UNL     1       7.383  -1.546   4.113  1.00  0.00           O  
HETATM   64  C44 UNL     1       6.891  -2.422   1.935  1.00  0.00           C  
HETATM   65  C45 UNL     1       4.469   1.578  -3.702  1.00  0.00           C  
HETATM   66  O21 UNL     1       5.242   1.310  -4.835  1.00  0.00           O  
HETATM   67  C46 UNL     1       3.855   2.929  -3.871  1.00  0.00           C  
HETATM   68  O22 UNL     1       4.779   3.953  -4.012  1.00  0.00           O  
HETATM   69  C47 UNL     1       2.913   3.149  -2.726  1.00  0.00           C  
HETATM   70  O23 UNL     1       2.156   4.284  -3.049  1.00  0.00           O  
HETATM   71  C48 UNL     1       0.719   3.363   0.347  1.00  0.00           C  
HETATM   72  O24 UNL     1       0.542   4.505  -0.427  1.00  0.00           O  
HETATM   73  C49 UNL     1      -0.337   3.417   1.430  1.00  0.00           C  
HETATM   74  O25 UNL     1       0.096   4.257   2.450  1.00  0.00           O  
HETATM   75  C50 UNL     1      -6.330   3.760  -0.874  1.00  0.00           C  
HETATM   76  C51 UNL     1      -7.405   4.100  -1.666  1.00  0.00           C  
HETATM   77  C52 UNL     1      -8.595   4.497  -1.096  1.00  0.00           C  
HETATM   78  O26 UNL     1      -9.690   4.844  -1.870  1.00  0.00           O  
HETATM   79  H1  UNL     1      -9.565   4.008   2.657  1.00  0.00           H  
HETATM   80  H2  UNL     1      -9.299   5.835   2.637  1.00  0.00           H  
HETATM   81  H3  UNL     1     -10.984   5.167   2.610  1.00  0.00           H  
HETATM   82  H4  UNL     1      -7.618   4.224   2.169  1.00  0.00           H  
HETATM   83  H5  UNL     1      -4.261   3.132   0.703  1.00  0.00           H  
HETATM   84  H6  UNL     1      -6.018   3.547   3.144  1.00  0.00           H  
HETATM   85  H7  UNL     1      -1.741   1.245   3.669  1.00  0.00           H  
HETATM   86  H8  UNL     1      -1.234   3.000   3.777  1.00  0.00           H  
HETATM   87  H9  UNL     1       0.380   1.657   2.445  1.00  0.00           H  
HETATM   88  H10 UNL     1       0.684   0.279   0.554  1.00  0.00           H  
HETATM   89  H11 UNL     1       0.049  -1.707   0.590  1.00  0.00           H  
HETATM   90  H12 UNL     1       0.087  -5.624   2.489  1.00  0.00           H  
HETATM   91  H13 UNL     1       1.190  -3.269   5.476  1.00  0.00           H  
HETATM   92  H14 UNL     1       0.825  -1.423   3.958  1.00  0.00           H  
HETATM   93  H15 UNL     1       2.531  -1.535   4.389  1.00  0.00           H  
HETATM   94  H16 UNL     1       2.739  -1.348   2.335  1.00  0.00           H  
HETATM   95  H17 UNL     1       3.628  -3.522   4.887  1.00  0.00           H  
HETATM   96  H18 UNL     1       2.379  -5.004   6.250  1.00  0.00           H  
HETATM   97  H19 UNL     1       4.022  -5.557   3.426  1.00  0.00           H  
HETATM   98  H20 UNL     1       4.112  -4.103   1.517  1.00  0.00           H  
HETATM   99  H21 UNL     1       2.494  -5.419   1.353  1.00  0.00           H  
HETATM  100  H22 UNL     1       1.445  -6.851   3.546  1.00  0.00           H  
HETATM  101  H23 UNL     1      -0.267  -6.451   0.787  1.00  0.00           H  
HETATM  102  H24 UNL     1      -2.487  -7.806  -0.913  1.00  0.00           H  
HETATM  103  H25 UNL     1      -2.364  -5.248  -2.692  1.00  0.00           H  
HETATM  104  H26 UNL     1      -3.260  -2.257  -4.230  1.00  0.00           H  
HETATM  105  H27 UNL     1      -4.266  -0.885  -6.047  1.00  0.00           H  
HETATM  106  H28 UNL     1      -4.954   2.137  -6.261  1.00  0.00           H  
HETATM  107  H29 UNL     1      -2.520   2.605  -4.400  1.00  0.00           H  
HETATM  108  H30 UNL     1      -1.559   1.264  -2.664  1.00  0.00           H  
HETATM  109  H31 UNL     1       0.010   2.457  -1.404  1.00  0.00           H  
HETATM  110  H32 UNL     1       1.029   2.270  -2.690  1.00  0.00           H  
HETATM  111  H33 UNL     1       2.869   0.746  -4.816  1.00  0.00           H  
HETATM  112  H34 UNL     1       3.160  -1.600  -4.029  1.00  0.00           H  
HETATM  113  H35 UNL     1       4.747  -0.877  -4.503  1.00  0.00           H  
HETATM  114  H36 UNL     1       5.605  -1.345  -0.069  1.00  0.00           H  
HETATM  115  H37 UNL     1       6.427  -4.068  -1.043  1.00  0.00           H  
HETATM  116  H38 UNL     1       7.680  -5.375   0.572  1.00  0.00           H  
HETATM  117  H39 UNL     1       8.706  -5.696   2.719  1.00  0.00           H  
HETATM  118  H40 UNL     1       8.767  -3.338   5.498  1.00  0.00           H  
HETATM  119  H41 UNL     1       7.807  -1.647   5.009  1.00  0.00           H  
HETATM  120  H42 UNL     1       6.393  -1.486   1.763  1.00  0.00           H  
HETATM  121  H43 UNL     1       5.027   1.452  -2.768  1.00  0.00           H  
HETATM  122  H44 UNL     1       5.149   2.019  -5.523  1.00  0.00           H  
HETATM  123  H45 UNL     1       3.255   2.894  -4.816  1.00  0.00           H  
HETATM  124  H46 UNL     1       5.474   3.812  -3.295  1.00  0.00           H  
HETATM  125  H47 UNL     1       3.554   3.475  -1.856  1.00  0.00           H  
HETATM  126  H48 UNL     1       1.805   4.165  -3.976  1.00  0.00           H  
HETATM  127  H49 UNL     1       1.710   3.374   0.869  1.00  0.00           H  
HETATM  128  H50 UNL     1       1.029   5.272   0.005  1.00  0.00           H  
HETATM  129  H51 UNL     1      -1.316   3.785   1.062  1.00  0.00           H  
HETATM  130  H52 UNL     1      -0.641   4.740   2.885  1.00  0.00           H  
HETATM  131  H53 UNL     1      -5.386   3.441  -1.345  1.00  0.00           H  
HETATM  132  H54 UNL     1      -7.353   4.070  -2.767  1.00  0.00           H  
HETATM  133  H55 UNL     1     -10.561   5.137  -1.458  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3
CONECT    3    4    4   77
CONECT    4    5   82
CONECT    5    6   75   75
CONECT    6    7    7   83
CONECT    7    8   84
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   85   86
CONECT   12   13   73   87
CONECT   13   14
CONECT   14   15   46   88
CONECT   15   16
CONECT   16   17   17   38
CONECT   17   18   89
CONECT   18   19   19   36
CONECT   19   20   32
CONECT   20   21
CONECT   21   22   30   90
CONECT   22   23
CONECT   23   24   26   91
CONECT   24   25   92   93
CONECT   25   94
CONECT   26   27   28   95
CONECT   27   96
CONECT   28   29   30   97
CONECT   29   98
CONECT   30   31   99
CONECT   31  100
CONECT   32   33   33  101
CONECT   33   34   35
CONECT   34  102
CONECT   35   36   36  103
CONECT   36   37
CONECT   37   38   38
CONECT   38   39
CONECT   39   40   40   45
CONECT   40   41  104
CONECT   41   42   42  105
CONECT   42   43   44
CONECT   43  106
CONECT   44   45   45  107
CONECT   45  108
CONECT   46   47   71  109
CONECT   47   48
CONECT   48   49   69  110
CONECT   49   50
CONECT   50   51   65  111
CONECT   51   52  112  113
CONECT   52   53
CONECT   53   54   54   55
CONECT   55   56   56  114
CONECT   56   57  115
CONECT   57   58   58   64
CONECT   58   59  116
CONECT   59   60   60  117
CONECT   60   61   62
CONECT   61  118
CONECT   62   63   64   64
CONECT   63  119
CONECT   64  120
CONECT   65   66   67  121
CONECT   66  122
CONECT   67   68   69  123
CONECT   68  124
CONECT   69   70  125
CONECT   70  126
CONECT   71   72   73  127
CONECT   72  128
CONECT   73   74  129
CONECT   74  130
CONECT   75   76  131
CONECT   76   77   77  132
CONECT   77   78
CONECT   78  133
END
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SMILES for HMDB0301999 (Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)C3=CC=C(O)C=C3)[C@H](O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)=C1
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INCHI for HMDB0301999 (Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside))

InChI=1S/C52H54O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(60)71-21-37-42(63)45(66)49(78-51-47(68)44(65)41(62)36(76-51)20-70-38(59)12-4-22-2-10-28(56)30(58)14-22)52(77-37)74-34-18-27-31(72-48(34)24-6-8-25(54)9-7-24)16-26(55)17-32(27)73-50-46(67)43(64)40(61)35(19-53)75-50/h2-18,35-37,40-47,49-53,61-68H,19-21H2,1H3,(H4-,54,55,56,57,58,59,60)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pelargonidin 3-O-[2-O-(6-(e)-caffeoyl-b-D-glucopyranosyl)-6-O-(e)-feruloyl-b-D-glucopyranoside] 5-O-(b-D-glucopyranoside)Generator
Pelargonidin 3-O-[2-O-(6-(e)-caffeoyl-β-D-glucopyranosyl)-6-O-(e)-feruloyl-β-D-glucopyranoside] 5-O-(β-D-glucopyranoside)Generator
Chemical FormulaC52H55O26
Average Molecular Weight1095.9775
Monoisotopic Molecular Weight1095.298156932
IUPAC Name3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
Traditional Name3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)C3=CC=C(O)C=C3)[C@H](O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)=C1
InChI Identifier
InChI=1S/C52H54O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(60)71-21-37-42(63)45(66)49(78-51-47(68)44(65)41(62)36(76-51)20-70-38(59)12-4-22-2-10-28(56)30(58)14-22)52(77-37)74-34-18-27-31(72-48(34)24-6-8-25(54)9-7-24)16-26(55)17-32(27)73-50-46(67)43(64)40(61)35(19-53)75-50/h2-18,35-37,40-47,49-53,61-68H,19-21H2,1H3,(H4-,54,55,56,57,58,59,60)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1
InChI KeyGLVCXPXHQUEMAZ-NELIWPSSSA-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 Parents
Substituents
  • Anthocyanidin 3-o-6-p-coumaroyl-glycoside
  • Anthocyanidin-3-o-glycoside
  • Anthocyanidin-5-o-glycoside
  • Anthocyanin
  • Flavonoid-3-o-glycoside
  • 4'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Anthocyanidin
  • Phenolic glycoside
  • Cinnamic acid ester
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Styrene
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • Methoxybenzene
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Oxane
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Ether
  • Polyol
  • Oxacycle
  • Acetal
  • Carbonyl group
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP2.34ALOGPS
logP2.18ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)6.66ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area413.57 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity270.38 m³·mol⁻¹ChemAxon
Polarizability107.17 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
AllCCS[M+H]+301.0532859911
AllCCS[M+H-H2O]+301.90132859911
AllCCS[M+Na]+299.96632859911
AllCCS[M+NH4]+300.21532859911
AllCCS[M-H]-277.09532859911
AllCCS[M+Na-2H]-282.51332859911
AllCCS[M+HCOO]-288.40732859911
DeepCCS[M+H]+307.81930932474
DeepCCS[M-H]-306.09530932474
DeepCCS[M-2H]-340.12730932474
DeepCCS[M+Na]+314.14830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) 10V, Positive-QTOFsplash10-01ot-9600000000-32c787654da1267587132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) 20V, Positive-QTOFsplash10-03dj-6900000000-45518c96bc42a49862c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) 40V, Positive-QTOFsplash10-03di-3900000001-dfe5c91133aa2c770b6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) 10V, Negative-QTOFsplash10-0006-9400000000-a9e621fe22f3d40435d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) 20V, Negative-QTOFsplash10-03dl-6900000001-0dd7b4f48332d4f6e2e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) 40V, Negative-QTOFsplash10-052f-9200001000-18ce141e560bdfba64ae2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB001730
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11968833
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 ReferencesNot Available