Showing metabocard for Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) (HMDB0033726)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 18:29:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:53:50 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0033726 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside), also known as 3,3',4',5,7-pentahydroxyflavylium(1+), 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-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cyanidin 3-O-[[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) has been detected, but not quantified in, brassicas. This could make cyanidin 3-O-[[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0033726 (Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))
Mrv0541 02241211262D
88 95 0 0 0 0 999 V2000
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M CHG 1 5 1
M END
3D MOL for HMDB0033726 (Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))HMDB0033726
RDKit 3D
Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->...
149156 0 0 0 0 0 0 0 0999 V2000
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1.7721 6.1478 2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 7.9245 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7407 9.3803 -1.7728 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
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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
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
23 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
19 38 1 0
38 39 2 0
39 40 1 0
39 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 2 0
14 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
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66 68 1 0
68 69 2 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
73 74 1 0
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75 77 1 0
77 78 1 0
78 79 1 0
77 80 2 0
53 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
5 85 2 0
85 86 1 0
86 87 2 0
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87 3 1 0
83 12 1 0
44 16 1 0
52 45 1 0
64 55 1 0
80 70 1 0
42 18 1 0
36 21 1 0
1 89 1 0
1 90 1 0
1 91 1 0
4 92 1 0
6 93 1 0
7 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
14 98 1 0
17 99 1 0
21100 1 0
23101 1 0
24102 1 0
24103 1 0
28104 1 0
28105 1 0
31106 1 0
32107 1 0
33108 1 0
34109 1 0
35110 1 0
36111 1 0
37112 1 0
38113 1 0
40114 1 0
41115 1 0
46116 1 0
47117 1 0
49118 1 0
51119 1 0
52120 1 0
53121 1 0
55122 1 0
57123 1 0
58124 1 0
58125 1 0
59126 1 0
60127 1 0
61128 1 0
62129 1 0
63130 1 0
64131 1 0
68132 1 0
69133 1 0
71134 1 0
74135 1 0
74136 1 0
74137 1 0
76138 1 0
79139 1 0
79140 1 0
79141 1 0
80142 1 0
81143 1 0
82144 1 0
83145 1 0
84146 1 0
85147 1 0
86148 1 0
88149 1 0
M CHG 1 43 1
M END
3D SDF for HMDB0033726 (Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))
Mrv0541 02241211262D
88 95 0 0 0 0 999 V2000
-4.6441 -3.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2140 -3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 -3.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7854 -3.9181 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
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-0.3568 -3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 -3.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -4.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5019 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9306 -2.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0742 -2.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7879 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3592 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 1 5 1
M END
> <DATABASE_ID>
HMDB0033726
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC5=C(OC6OC(COC(=O)CC(O)=O)C(O)C(O)C6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)OC(COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C57H60O31/c1-76-33-12-23(4-8-29(33)61)5-10-41(65)79-21-39-47(71)50(74)54(88-57-53(49(73)45(69)37(20-58)84-57)87-42(66)11-6-24-13-34(77-2)44(68)35(14-24)78-3)56(86-39)83-36-18-27-31(81-52(36)25-7-9-28(60)30(62)15-25)16-26(59)17-32(27)82-55-51(75)48(72)46(70)38(85-55)22-80-43(67)19-40(63)64/h4-18,37-39,45-51,53-58,69-75H,19-22H2,1-3H3,(H5-,59,60,61,62,63,64,65,66,68)/p+1
> <INCHI_KEY>
NQJSYOHZDGEHAT-UHFFFAOYSA-O
> <FORMULA>
C57H61O31
> <MOLECULAR_WEIGHT>
1242.0756
> <EXACT_MASS>
1241.319680234
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
117.98269970420904
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
2.59
> <JCHEM_LOGP>
1.9647999999999994
> <ALOGPS_LOGS>
-3.98
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.647134531577669
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3241417104407742
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6937313749872267
> <JCHEM_POLAR_SURFACE_AREA>
475.40000000000015
> <JCHEM_REFRACTIVITY>
298.79760000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.32e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0033726 (Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))HMDB0033726
RDKit 3D
Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->...
149156 0 0 0 0 0 0 0 0999 V2000
-0.1660 7.5391 -3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 7.9979 -2.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 7.4923 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 6.4807 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5331 5.9938 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2729 4.9363 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 4.4316 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 3.3618 1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 2.9344 2.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3524 1.0876 -3.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0009 1.9704 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0699 3.4481 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3933 4.1352 2.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8077 3.5391 3.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0858 0.7148 -5.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 0.5181 -6.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 0.7753 -8.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 0.0889 -6.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6852 -1.7659 -4.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4450 -2.0229 -5.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7408 -2.4096 -5.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5962 -1.5240 -6.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1041 -1.4150 -7.8439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3167 -1.1504 -6.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8942 -1.7796 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4942 -1.9006 -0.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 -3.1011 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 -2.8705 -2.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0669 -3.9570 -2.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 -4.9127 -3.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7107 -4.2913 -4.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1407 -4.6146 -1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4887 -5.8015 -2.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 -4.9573 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5787 -5.8935 -0.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 -3.7301 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 -4.1797 1.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 -3.7485 2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5976 -2.8677 2.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0506 -4.3188 3.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2679 -3.9868 4.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3954 -4.5546 6.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1098 -4.0731 7.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7235 -4.5947 8.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4512 -4.1364 9.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0264 -3.4677 10.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6497 -5.6350 8.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2776 -6.1713 9.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9402 -6.1206 7.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 -7.1526 7.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1894 -7.6838 5.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3074 -5.5710 6.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 -1.6315 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4227 -2.1477 1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 -0.0936 1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1101 0.4758 1.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5689 6.5225 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3399 7.5195 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0982 8.0094 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 9.0274 -0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0391 6.4263 -3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1849 7.7997 -2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0393 7.9524 -4.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 6.0863 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 4.5192 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 4.7652 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3030 1.8499 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9860 1.9148 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 -0.2840 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4564 0.1121 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 -0.0255 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6745 1.6594 -3.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4470 1.7925 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5433 3.2501 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3382 4.0868 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3027 4.0621 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6825 5.2147 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 3.4744 5.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7543 0.7284 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9434 -0.3088 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8130 -1.0622 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3150 -0.7940 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5584 -1.0216 -3.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3390 -1.0193 -4.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 1.0447 -5.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7349 0.0030 -8.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 -0.0710 -7.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3802 -1.8989 -2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6446 -2.5443 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3564 -2.7774 -5.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0276 -1.6700 -8.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 -0.7606 -7.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3911 -2.7194 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9130 -3.7723 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 -3.5408 -3.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 -5.6879 -3.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5754 -5.4319 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4613 -3.8055 -3.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 -3.8903 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 -6.4879 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 -5.3504 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6178 -6.6313 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 -2.9648 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7015 -5.0958 3.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0245 -3.2155 5.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6115 -3.2771 7.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0742 -3.7000 11.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6493 -3.4333 11.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1043 -2.3581 10.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 -6.9176 9.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0554 -8.3573 5.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3967 -6.8412 5.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 -8.2277 5.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5483 -5.9718 5.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4348 -1.9801 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9341 -2.3427 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3668 -0.0610 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 0.5494 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 6.1478 2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 7.9245 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7407 9.3803 -1.7728 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 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
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
23 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
19 38 1 0
38 39 2 0
39 40 1 0
39 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 2 0
14 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 2 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
73 74 1 0
72 75 2 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
77 80 2 0
53 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
5 85 2 0
85 86 1 0
86 87 2 0
87 88 1 0
87 3 1 0
83 12 1 0
44 16 1 0
52 45 1 0
64 55 1 0
80 70 1 0
42 18 1 0
36 21 1 0
1 89 1 0
1 90 1 0
1 91 1 0
4 92 1 0
6 93 1 0
7 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
14 98 1 0
17 99 1 0
21100 1 0
23101 1 0
24102 1 0
24103 1 0
28104 1 0
28105 1 0
31106 1 0
32107 1 0
33108 1 0
34109 1 0
35110 1 0
36111 1 0
37112 1 0
38113 1 0
40114 1 0
41115 1 0
46116 1 0
47117 1 0
49118 1 0
51119 1 0
52120 1 0
53121 1 0
55122 1 0
57123 1 0
58124 1 0
58125 1 0
59126 1 0
60127 1 0
61128 1 0
62129 1 0
63130 1 0
64131 1 0
68132 1 0
69133 1 0
71134 1 0
74135 1 0
74136 1 0
74137 1 0
76138 1 0
79139 1 0
79140 1 0
79141 1 0
80142 1 0
81143 1 0
82144 1 0
83145 1 0
84146 1 0
85147 1 0
86148 1 0
88149 1 0
M CHG 1 43 1
M END
PDB for HMDB0033726 (Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-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 O UNK 0 -8.669 -7.314 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -7.334 -6.544 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.999 -7.314 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.667 -6.544 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.333 -7.314 0.000 0.00 0.00 O+1 HETATM 6 C UNK 0 -2.001 -6.544 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.666 -7.314 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.669 -6.544 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.001 -7.314 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.001 -8.856 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 3.335 -9.624 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -7.334 -5.004 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.999 -4.234 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.667 -5.004 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.333 -4.234 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.001 -5.004 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.666 -4.234 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -5.999 -2.694 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.666 -8.854 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.669 -9.627 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 0.669 -11.164 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -7.334 -0.384 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.334 -1.924 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -8.669 -2.694 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -10.001 -1.924 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -10.001 -0.384 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.669 0.386 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.999 0.386 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -8.669 1.926 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -11.336 0.386 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -11.336 -2.694 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -12.668 -1.924 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.666 -2.696 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.669 -1.924 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.669 -0.386 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.666 0.384 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.001 -0.386 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.001 -1.926 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 2.001 -2.694 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 2.001 0.386 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -0.666 1.924 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.333 0.384 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.333 1.924 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -14.003 -2.694 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -15.337 -1.924 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -14.003 -4.234 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -12.668 -5.004 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -12.668 -6.544 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -11.336 -4.234 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 3.335 -1.924 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 4.670 -2.694 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 6.002 -1.924 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 6.002 -0.384 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 4.670 0.386 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 3.335 -0.386 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.667 2.694 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 4.670 -4.236 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 7.337 -2.694 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 7.337 0.386 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 4.670 1.924 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 6.002 2.696 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 6.002 -5.004 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 6.002 -6.544 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 7.337 -4.234 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 8.669 -5.004 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 10.004 -4.234 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 11.339 -5.004 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 12.671 -4.234 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 12.671 -2.694 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 11.339 -1.924 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 10.004 -2.694 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 14.005 -1.924 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 11.339 -0.384 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 12.671 0.386 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 14.005 -5.004 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 15.337 -4.234 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -4.667 4.234 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -5.999 1.924 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -3.333 5.004 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.333 6.544 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.001 7.314 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.001 8.854 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.333 9.624 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.667 8.854 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -4.667 7.314 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -3.333 11.164 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -0.666 9.624 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -0.666 11.164 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 12 CONECT 3 2 4 CONECT 4 3 5 14 CONECT 5 4 6 CONECT 6 5 7 16 CONECT 7 6 8 19 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 20 CONECT 11 10 CONECT 12 2 13 CONECT 13 12 14 18 CONECT 14 4 13 15 CONECT 15 14 16 CONECT 16 6 15 17 CONECT 17 16 33 CONECT 18 13 23 CONECT 19 7 20 CONECT 20 10 19 21 CONECT 21 20 CONECT 22 23 27 28 CONECT 23 18 22 24 CONECT 24 23 25 CONECT 25 24 26 31 CONECT 26 25 27 30 CONECT 27 22 26 29 CONECT 28 22 CONECT 29 27 CONECT 30 26 CONECT 31 25 32 CONECT 32 31 44 CONECT 33 17 34 38 CONECT 34 33 35 39 CONECT 35 34 36 40 CONECT 36 35 37 41 CONECT 37 36 38 42 CONECT 38 33 37 CONECT 39 34 50 CONECT 40 35 CONECT 41 36 CONECT 42 37 43 CONECT 43 42 56 CONECT 44 32 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 CONECT 50 39 51 55 CONECT 51 50 52 57 CONECT 52 51 53 58 CONECT 53 52 54 59 CONECT 54 53 55 60 CONECT 55 50 54 CONECT 56 43 77 78 CONECT 57 51 62 CONECT 58 52 CONECT 59 53 CONECT 60 54 61 CONECT 61 60 CONECT 62 57 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 66 CONECT 66 65 67 71 CONECT 67 66 68 CONECT 68 67 69 75 CONECT 69 68 70 72 CONECT 70 69 71 73 CONECT 71 66 70 CONECT 72 69 CONECT 73 70 74 CONECT 74 73 CONECT 75 68 76 CONECT 76 75 CONECT 77 56 79 CONECT 78 56 CONECT 79 77 80 CONECT 80 79 81 85 CONECT 81 80 82 CONECT 82 81 83 87 CONECT 83 82 84 86 CONECT 84 83 85 CONECT 85 80 84 CONECT 86 83 CONECT 87 82 88 CONECT 88 87 MASTER 0 0 0 0 0 0 0 0 88 0 190 0 END 3D PDB for HMDB0033726 (Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))COMPND HMDB0033726 HETATM 1 C1 UNL 1 -0.166 7.539 -3.241 1.00 0.00 C HETATM 2 O1 UNL 1 0.852 7.998 -2.378 1.00 0.00 O HETATM 3 C2 UNL 1 1.071 7.492 -1.119 1.00 0.00 C HETATM 4 C3 UNL 1 0.295 6.481 -0.582 1.00 0.00 C HETATM 5 C4 UNL 1 0.533 5.994 0.665 1.00 0.00 C HETATM 6 C5 UNL 1 -0.273 4.936 1.248 1.00 0.00 C HETATM 7 C6 UNL 1 -1.317 4.432 0.660 1.00 0.00 C HETATM 8 C7 UNL 1 -2.090 3.362 1.295 1.00 0.00 C HETATM 9 O2 UNL 1 -1.716 2.934 2.412 1.00 0.00 O HETATM 10 O3 UNL 1 -3.194 2.816 0.709 1.00 0.00 O HETATM 11 C8 UNL 1 -4.011 1.778 1.117 1.00 0.00 C HETATM 12 C9 UNL 1 -3.502 0.406 0.842 1.00 0.00 C HETATM 13 O4 UNL 1 -3.372 0.162 -0.495 1.00 0.00 O HETATM 14 C10 UNL 1 -2.360 -0.579 -0.992 1.00 0.00 C HETATM 15 O5 UNL 1 -2.624 -0.857 -2.356 1.00 0.00 O HETATM 16 C11 UNL 1 -1.908 -0.626 -3.466 1.00 0.00 C HETATM 17 C12 UNL 1 -0.609 -0.192 -3.367 1.00 0.00 C HETATM 18 C13 UNL 1 0.134 0.062 -4.510 1.00 0.00 C HETATM 19 C14 UNL 1 1.451 0.495 -4.462 1.00 0.00 C HETATM 20 O6 UNL 1 2.043 0.673 -3.229 1.00 0.00 O HETATM 21 C15 UNL 1 3.352 1.088 -3.072 1.00 0.00 C HETATM 22 O7 UNL 1 3.609 1.932 -1.995 1.00 0.00 O HETATM 23 C16 UNL 1 5.001 1.970 -1.765 1.00 0.00 C HETATM 24 C17 UNL 1 5.404 3.299 -1.270 1.00 0.00 C HETATM 25 O8 UNL 1 4.896 3.797 -0.094 1.00 0.00 O HETATM 26 C18 UNL 1 5.070 3.448 1.204 1.00 0.00 C HETATM 27 O9 UNL 1 5.836 2.508 1.484 1.00 0.00 O HETATM 28 C19 UNL 1 4.393 4.135 2.339 1.00 0.00 C HETATM 29 C20 UNL 1 4.808 3.539 3.641 1.00 0.00 C HETATM 30 O10 UNL 1 5.619 2.587 3.627 1.00 0.00 O HETATM 31 O11 UNL 1 4.281 4.061 4.824 1.00 0.00 O HETATM 32 C21 UNL 1 5.363 0.767 -0.987 1.00 0.00 C HETATM 33 O12 UNL 1 6.736 0.667 -0.740 1.00 0.00 O HETATM 34 C22 UNL 1 4.886 -0.465 -1.767 1.00 0.00 C HETATM 35 O13 UNL 1 4.120 -1.313 -0.960 1.00 0.00 O HETATM 36 C23 UNL 1 4.231 -0.138 -3.045 1.00 0.00 C HETATM 37 O14 UNL 1 5.108 -0.090 -4.129 1.00 0.00 O HETATM 38 C24 UNL 1 2.086 0.715 -5.674 1.00 0.00 C HETATM 39 C25 UNL 1 1.456 0.518 -6.902 1.00 0.00 C HETATM 40 O15 UNL 1 2.196 0.775 -8.064 1.00 0.00 O HETATM 41 C26 UNL 1 0.161 0.089 -6.930 1.00 0.00 C HETATM 42 C27 UNL 1 -0.503 -0.142 -5.710 1.00 0.00 C HETATM 43 O16 UNL 1 -1.731 -0.554 -5.761 1.00 0.00 O1+ HETATM 44 C28 UNL 1 -2.465 -0.807 -4.704 1.00 0.00 C HETATM 45 C29 UNL 1 -3.848 -1.270 -4.957 1.00 0.00 C HETATM 46 C30 UNL 1 -4.685 -1.766 -4.004 1.00 0.00 C HETATM 47 C31 UNL 1 -5.993 -2.150 -4.300 1.00 0.00 C HETATM 48 C32 UNL 1 -6.445 -2.023 -5.594 1.00 0.00 C HETATM 49 O17 UNL 1 -7.741 -2.410 -5.862 1.00 0.00 O HETATM 50 C33 UNL 1 -5.596 -1.524 -6.548 1.00 0.00 C HETATM 51 O18 UNL 1 -6.104 -1.415 -7.844 1.00 0.00 O HETATM 52 C34 UNL 1 -4.317 -1.150 -6.249 1.00 0.00 C HETATM 53 C35 UNL 1 -1.894 -1.780 -0.225 1.00 0.00 C HETATM 54 O19 UNL 1 -0.494 -1.901 -0.324 1.00 0.00 O HETATM 55 C36 UNL 1 -0.046 -3.101 -0.794 1.00 0.00 C HETATM 56 O20 UNL 1 0.527 -2.870 -2.053 1.00 0.00 O HETATM 57 C37 UNL 1 1.067 -3.957 -2.666 1.00 0.00 C HETATM 58 C38 UNL 1 0.075 -4.913 -3.265 1.00 0.00 C HETATM 59 O21 UNL 1 -0.711 -4.291 -4.250 1.00 0.00 O HETATM 60 C39 UNL 1 2.141 -4.615 -1.846 1.00 0.00 C HETATM 61 O22 UNL 1 2.489 -5.801 -2.480 1.00 0.00 O HETATM 62 C40 UNL 1 1.592 -4.957 -0.504 1.00 0.00 C HETATM 63 O23 UNL 1 0.579 -5.893 -0.648 1.00 0.00 O HETATM 64 C41 UNL 1 0.922 -3.730 0.145 1.00 0.00 C HETATM 65 O24 UNL 1 0.376 -4.180 1.337 1.00 0.00 O HETATM 66 C42 UNL 1 0.716 -3.748 2.590 1.00 0.00 C HETATM 67 O25 UNL 1 1.598 -2.868 2.683 1.00 0.00 O HETATM 68 C43 UNL 1 0.051 -4.319 3.746 1.00 0.00 C HETATM 69 C44 UNL 1 0.268 -3.987 4.995 1.00 0.00 C HETATM 70 C45 UNL 1 -0.395 -4.555 6.156 1.00 0.00 C HETATM 71 C46 UNL 1 -0.110 -4.073 7.419 1.00 0.00 C HETATM 72 C47 UNL 1 -0.723 -4.595 8.578 1.00 0.00 C HETATM 73 O26 UNL 1 -0.451 -4.136 9.755 1.00 0.00 O HETATM 74 C48 UNL 1 0.026 -3.468 10.777 1.00 0.00 C HETATM 75 C49 UNL 1 -1.650 -5.635 8.426 1.00 0.00 C HETATM 76 O27 UNL 1 -2.278 -6.171 9.562 1.00 0.00 O HETATM 77 C50 UNL 1 -1.940 -6.121 7.184 1.00 0.00 C HETATM 78 O28 UNL 1 -2.865 -7.153 7.080 1.00 0.00 O HETATM 79 C51 UNL 1 -3.189 -7.684 5.785 1.00 0.00 C HETATM 80 C52 UNL 1 -1.307 -5.571 6.066 1.00 0.00 C HETATM 81 C53 UNL 1 -2.207 -1.632 1.234 1.00 0.00 C HETATM 82 O29 UNL 1 -3.423 -2.148 1.617 1.00 0.00 O HETATM 83 C54 UNL 1 -2.296 -0.094 1.534 1.00 0.00 C HETATM 84 O30 UNL 1 -1.110 0.476 1.143 1.00 0.00 O HETATM 85 C55 UNL 1 1.569 6.523 1.404 1.00 0.00 C HETATM 86 C56 UNL 1 2.340 7.520 0.890 1.00 0.00 C HETATM 87 C57 UNL 1 2.098 8.009 -0.371 1.00 0.00 C HETATM 88 O31 UNL 1 2.934 9.027 -0.824 1.00 0.00 O HETATM 89 H1 UNL 1 -0.039 6.426 -3.305 1.00 0.00 H HETATM 90 H2 UNL 1 -1.185 7.800 -2.896 1.00 0.00 H HETATM 91 H3 UNL 1 0.039 7.952 -4.257 1.00 0.00 H HETATM 92 H4 UNL 1 -0.512 6.086 -1.194 1.00 0.00 H HETATM 93 H5 UNL 1 -0.011 4.519 2.228 1.00 0.00 H HETATM 94 H6 UNL 1 -1.676 4.765 -0.311 1.00 0.00 H HETATM 95 H7 UNL 1 -4.303 1.850 2.202 1.00 0.00 H HETATM 96 H8 UNL 1 -4.986 1.915 0.546 1.00 0.00 H HETATM 97 H9 UNL 1 -4.367 -0.284 1.167 1.00 0.00 H HETATM 98 H10 UNL 1 -1.456 0.112 -1.052 1.00 0.00 H HETATM 99 H11 UNL 1 -0.086 -0.026 -2.430 1.00 0.00 H HETATM 100 H12 UNL 1 3.674 1.659 -3.975 1.00 0.00 H HETATM 101 H13 UNL 1 5.447 1.792 -2.815 1.00 0.00 H HETATM 102 H14 UNL 1 6.543 3.250 -1.116 1.00 0.00 H HETATM 103 H15 UNL 1 5.338 4.087 -2.101 1.00 0.00 H HETATM 104 H16 UNL 1 3.303 4.062 2.243 1.00 0.00 H HETATM 105 H17 UNL 1 4.683 5.215 2.412 1.00 0.00 H HETATM 106 H18 UNL 1 3.904 3.474 5.544 1.00 0.00 H HETATM 107 H19 UNL 1 4.754 0.728 -0.042 1.00 0.00 H HETATM 108 H20 UNL 1 6.943 -0.309 -0.719 1.00 0.00 H HETATM 109 H21 UNL 1 5.813 -1.062 -1.987 1.00 0.00 H HETATM 110 H22 UNL 1 3.315 -0.794 -0.716 1.00 0.00 H HETATM 111 H23 UNL 1 3.558 -1.022 -3.293 1.00 0.00 H HETATM 112 H24 UNL 1 5.339 -1.019 -4.394 1.00 0.00 H HETATM 113 H25 UNL 1 3.107 1.045 -5.704 1.00 0.00 H HETATM 114 H26 UNL 1 2.735 0.003 -8.470 1.00 0.00 H HETATM 115 H27 UNL 1 -0.334 -0.071 -7.873 1.00 0.00 H HETATM 116 H28 UNL 1 -4.380 -1.899 -2.986 1.00 0.00 H HETATM 117 H29 UNL 1 -6.645 -2.544 -3.522 1.00 0.00 H HETATM 118 H30 UNL 1 -8.356 -2.777 -5.175 1.00 0.00 H HETATM 119 H31 UNL 1 -7.028 -1.670 -8.103 1.00 0.00 H HETATM 120 H32 UNL 1 -3.706 -0.761 -7.063 1.00 0.00 H HETATM 121 H33 UNL 1 -2.391 -2.719 -0.564 1.00 0.00 H HETATM 122 H34 UNL 1 -0.913 -3.772 -0.941 1.00 0.00 H HETATM 123 H35 UNL 1 1.628 -3.541 -3.571 1.00 0.00 H HETATM 124 H36 UNL 1 0.682 -5.688 -3.824 1.00 0.00 H HETATM 125 H37 UNL 1 -0.575 -5.432 -2.574 1.00 0.00 H HETATM 126 H38 UNL 1 -1.461 -3.805 -3.844 1.00 0.00 H HETATM 127 H39 UNL 1 2.987 -3.890 -1.795 1.00 0.00 H HETATM 128 H40 UNL 1 2.799 -6.488 -1.858 1.00 0.00 H HETATM 129 H41 UNL 1 2.311 -5.350 0.210 1.00 0.00 H HETATM 130 H42 UNL 1 0.618 -6.631 -0.021 1.00 0.00 H HETATM 131 H43 UNL 1 1.690 -2.965 0.387 1.00 0.00 H HETATM 132 H44 UNL 1 -0.702 -5.096 3.576 1.00 0.00 H HETATM 133 H45 UNL 1 1.024 -3.216 5.144 1.00 0.00 H HETATM 134 H46 UNL 1 0.612 -3.277 7.488 1.00 0.00 H HETATM 135 H47 UNL 1 1.074 -3.700 11.118 1.00 0.00 H HETATM 136 H48 UNL 1 -0.649 -3.433 11.688 1.00 0.00 H HETATM 137 H49 UNL 1 0.104 -2.358 10.524 1.00 0.00 H HETATM 138 H50 UNL 1 -2.938 -6.918 9.499 1.00 0.00 H HETATM 139 H51 UNL 1 -4.055 -8.357 5.841 1.00 0.00 H HETATM 140 H52 UNL 1 -3.397 -6.841 5.077 1.00 0.00 H HETATM 141 H53 UNL 1 -2.320 -8.228 5.366 1.00 0.00 H HETATM 142 H54 UNL 1 -1.548 -5.972 5.109 1.00 0.00 H HETATM 143 H55 UNL 1 -1.435 -1.980 1.917 1.00 0.00 H HETATM 144 H56 UNL 1 -3.934 -2.343 0.778 1.00 0.00 H HETATM 145 H57 UNL 1 -2.367 -0.061 2.637 1.00 0.00 H HETATM 146 H58 UNL 1 -0.429 0.549 1.882 1.00 0.00 H HETATM 147 H59 UNL 1 1.772 6.148 2.399 1.00 0.00 H HETATM 148 H60 UNL 1 3.152 7.925 1.478 1.00 0.00 H HETATM 149 H61 UNL 1 2.741 9.380 -1.773 1.00 0.00 H CONECT 1 2 89 90 91 CONECT 2 3 CONECT 3 4 4 87 CONECT 4 5 92 CONECT 5 6 85 85 CONECT 6 7 7 93 CONECT 7 8 94 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 95 96 CONECT 12 13 83 97 CONECT 13 14 CONECT 14 15 53 98 CONECT 15 16 CONECT 16 17 17 44 CONECT 17 18 99 CONECT 18 19 19 42 CONECT 19 20 38 CONECT 20 21 CONECT 21 22 36 100 CONECT 22 23 CONECT 23 24 32 101 CONECT 24 25 102 103 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 104 105 CONECT 29 30 30 31 CONECT 31 106 CONECT 32 33 34 107 CONECT 33 108 CONECT 34 35 36 109 CONECT 35 110 CONECT 36 37 111 CONECT 37 112 CONECT 38 39 39 113 CONECT 39 40 41 CONECT 40 114 CONECT 41 42 42 115 CONECT 42 43 CONECT 43 44 44 CONECT 44 45 CONECT 45 46 46 52 CONECT 46 47 116 CONECT 47 48 48 117 CONECT 48 49 50 CONECT 49 118 CONECT 50 51 52 52 CONECT 51 119 CONECT 52 120 CONECT 53 54 81 121 CONECT 54 55 CONECT 55 56 64 122 CONECT 56 57 CONECT 57 58 60 123 CONECT 58 59 124 125 CONECT 59 126 CONECT 60 61 62 127 CONECT 61 128 CONECT 62 63 64 129 CONECT 63 130 CONECT 64 65 131 CONECT 65 66 CONECT 66 67 67 68 CONECT 68 69 69 132 CONECT 69 70 133 CONECT 70 71 71 80 CONECT 71 72 134 CONECT 72 73 75 75 CONECT 73 74 CONECT 74 135 136 137 CONECT 75 76 77 CONECT 76 138 CONECT 77 78 80 80 CONECT 78 79 CONECT 79 139 140 141 CONECT 80 142 CONECT 81 82 83 143 CONECT 82 144 CONECT 83 84 145 CONECT 84 146 CONECT 85 86 147 CONECT 86 87 87 148 CONECT 87 88 CONECT 88 149 END SMILES for HMDB0033726 (Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC5=C(OC6OC(COC(=O)CC(O)=O)C(O)C(O)C6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)OC(COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O INCHI for HMDB0033726 (Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))InChI=1S/C57H60O31/c1-76-33-12-23(4-8-29(33)61)5-10-41(65)79-21-39-47(71)50(74)54(88-57-53(49(73)45(69)37(20-58)84-57)87-42(66)11-6-24-13-34(77-2)44(68)35(14-24)78-3)56(86-39)83-36-18-27-31(81-52(36)25-7-9-28(60)30(62)15-25)16-26(59)17-32(27)82-55-51(75)48(72)46(70)38(85-55)22-80-43(67)19-40(63)64/h4-18,37-39,45-51,53-58,69-75H,19-22H2,1-3H3,(H5-,59,60,61,62,63,64,65,66,68)/p+1 Structure for HMDB0033726 (Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside))
3D Structure for HMDB0033726 (Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H61O31 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1242.0756 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1241.319680234 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 200396-69-6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC5=C(OC6OC(COC(=O)CC(O)=O)C(O)C(O)C6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)OC(COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H60O31/c1-76-33-12-23(4-8-29(33)61)5-10-41(65)79-21-39-47(71)50(74)54(88-57-53(49(73)45(69)37(20-58)84-57)87-42(66)11-6-24-13-34(77-2)44(68)35(14-24)78-3)56(86-39)83-36-18-27-31(81-52(36)25-7-9-28(60)30(62)15-25)16-26(59)17-32(27)82-55-51(75)48(72)46(70)38(85-55)22-80-43(67)19-40(63)64/h4-18,37-39,45-51,53-58,69-75H,19-22H2,1-3H3,(H5-,59,60,61,62,63,64,65,66,68)/p+1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NQJSYOHZDGEHAT-UHFFFAOYSA-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. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Flavonoid glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Anthocyanidin 3-O-6-p-coumaroyl glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB011849 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131751485 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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Enzymes
- General function:
- Lipid transport and metabolism
- Specific function:
- Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
- Gene Name:
- CES1
- Uniprot ID:
- P23141
- Molecular weight:
- 62520.62
Reactions
| Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) → Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside | details |