Showing metabocard for Camelliatannin D (HMDB0041420)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 03:06:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:57:00 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0041420 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Camelliatannin D | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Camelliatannin D belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Camelliatannin D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, camelliatannin D has been detected, but not quantified in, fats and oils and tea. This could make camelliatannin D a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0041420 (Camelliatannin D)
Mrv0541 09121203062D
133147 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0041420 (Camelliatannin D)HMDB0041420
RDKit 3D
Camelliatannin D
195209 0 0 0 0 0 0 0 0999 V2000
6.9339 -2.1598 0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1565 -0.9820 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0041420 (Camelliatannin D)
Mrv0541 09121203062D
133147 0 0 0 0 999 V2000
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124126 1 0 0 0 0
126127 1 0 0 0 0
126130 2 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0041420
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(C1OC(=O)C2=C(C(O)=C(O)C(OC3=C(C=C(O)C(O)=C3O)C(=O)OC3C(O)OC4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC4C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O)C1=C(O)C2=C(OC(C(O)C2)C2=CC=C(O)C(O)=C2)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C83H62O50/c84-27-2-1-17(3-28(27)85)67-38(95)6-19-40(125-67)14-29(86)49(50(19)97)65(112)71-72(69-39(96)15-123-76(115)20-7-32(89)52(99)59(106)43(20)45-22(78(117)128-69)9-34(91)54(101)61(45)108)132-80(119)24-11-36(93)56(103)63(110)47(24)48-25(81(120)130-71)13-41(58(105)64(48)111)126-68-26(12-37(94)57(104)66(68)113)82(121)133-74-73(131-75(114)18-4-30(87)51(98)31(88)5-18)70-42(127-83(74)122)16-124-77(116)21-8-33(90)53(100)60(107)44(21)46-23(79(118)129-70)10-35(92)55(102)62(46)109/h1-5,7-14,38-39,42,65,67,69-74,83-113,122H,6,15-16H2
> <INCHI_KEY>
HQDHUGSORVCVJK-UHFFFAOYSA-N
> <FORMULA>
C83H62O50
> <MOLECULAR_WEIGHT>
1859.3504
> <EXACT_MASS>
1858.230883084
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
169.76037247226753
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
31
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 2-[(10-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)methyl}-11-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl}-3,4,16,17,18-pentahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(14),2(7),3,5,15,17-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.88
> <JCHEM_LOGP>
5.272919716000001
> <ALOGPS_LOGS>
-2.83
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
7.206655586921573
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.772898983219767
> <JCHEM_PKA_STRONGEST_BASIC>
-5.910949186430401
> <JCHEM_POLAR_SURFACE_AREA>
865.2200000000006
> <JCHEM_REFRACTIVITY>
428.1055999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.74e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 2-[(10-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)methyl}-11-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl}-3,4,16,17,18-pentahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(14),2(7),3,5,15,17-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0041420 (Camelliatannin D)HMDB0041420
RDKit 3D
Camelliatannin D
195209 0 0 0 0 0 0 0 0999 V2000
6.9339 -2.1598 0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1565 -0.9820 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3228 -0.0852 -0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2766 -0.6363 -1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3294 0.1864 -2.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 -0.1358 -2.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9309 0.6490 -2.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1108 1.8577 -2.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5002 0.1467 -2.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 -0.8800 -3.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 -0.9598 -4.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1008 -1.9334 -5.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 -0.1123 -4.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9504 -0.2409 -5.0538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2710 0.8787 -3.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7562 1.7211 -3.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 0.9482 -2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 1.9052 -1.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 1.1429 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4629 1.5616 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 0.8721 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8327 -0.2681 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4706 -0.6924 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 -1.8468 1.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3221 0.0533 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5482 -0.5434 -0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6801 -1.4606 1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6021 -2.0755 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9161 -3.3956 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4468 -4.0843 2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5196 -3.3386 3.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0315 -3.9885 4.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2147 -2.0524 2.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 -1.3264 3.6633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1865 -1.5073 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9390 -0.4794 -0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1982 0.0887 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3671 -0.7584 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1717 -3.1102 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4474 -3.4881 1.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4804 -4.2237 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5578 -4.3045 -1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7859 -5.1273 -2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8429 -5.1809 -3.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9167 -5.9001 -2.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2128 -6.7196 -3.8617 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7778 -5.7868 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9874 -6.5762 -1.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5839 -5.0151 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3911 -5.3170 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9928 -4.2918 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6738 -4.7389 2.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8656 -6.0251 2.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2678 -6.9512 2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3344 -8.3152 2.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5405 -6.5939 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9554 -7.6995 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7592 -2.8330 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6771 -2.3040 2.3125 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6500 -2.1935 0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8045 -1.2198 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6073 -0.3979 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8906 0.9069 -1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8831 0.2630 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1022 0.4717 1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6686 0.4063 3.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7868 1.7695 1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2066 1.7246 1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8546 0.4951 1.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8853 2.8644 1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2829 4.1044 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9304 4.1533 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1789 2.9668 1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8151 3.1472 1.9901 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2286 5.4639 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1997 6.5700 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6578 7.8080 1.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2539 6.2973 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9338 7.5693 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2927 8.5337 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7574 9.7816 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0409 10.1929 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4159 11.4519 -0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6242 9.2012 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8871 9.4892 1.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1265 7.9252 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0425 5.2674 1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 1.0195 1.3281 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6558 1.4860 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 2.6939 0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5812 1.6910 -2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9907 1.9929 -1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9128 1.9356 -2.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6035 1.0330 -3.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0662 1.4562 -3.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6690 0.2336 -3.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8746 -0.2352 -3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1005 -0.8235 -4.7926 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0352 -0.1126 -2.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1930 0.2364 -3.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4452 0.2955 -2.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6251 0.6498 -3.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4454 0.0049 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6675 0.0927 -0.8044 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2866 -0.3492 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4934 -0.6627 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0479 -0.4105 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8713 -0.7692 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9838 -1.7917 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3342 -2.4364 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5822 -2.0352 1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9267 -2.7221 2.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4226 -1.0006 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6493 -0.5727 3.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0340 -0.3895 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8745 0.7611 0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2960 -2.1160 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4295 -3.3072 -2.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5161 -1.2049 -2.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6636 -0.3019 -2.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2754 -0.3669 1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4560 1.0063 2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7534 1.4910 3.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9341 2.8554 3.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9019 0.6771 4.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2218 1.1180 5.7673 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7321 -0.6783 4.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8678 -1.5455 5.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4314 -1.1498 3.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0692 -1.7071 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5132 0.3702 -3.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2733 -1.5198 -4.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8404 -2.5707 -5.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7128 0.3746 -4.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 1.7456 -3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 2.5037 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0683 -1.9422 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 0.3720 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4769 -4.0671 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3796 -5.6911 3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8466 -3.7643 5.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 -1.7639 4.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2902 1.0651 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8900 -1.4192 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6110 -3.8036 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8522 -5.7300 -4.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0191 -7.2468 -4.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7058 -6.5190 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1641 -3.9294 3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7946 -7.0871 4.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9008 -8.5968 3.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2675 -7.7264 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2425 -1.6203 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5618 -0.4387 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5584 -0.4782 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8779 1.0096 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6254 -0.8660 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8536 -0.3239 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6667 -0.5690 3.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8821 0.5555 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9882 2.8578 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3938 4.0335 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5629 5.5686 2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6000 5.5263 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8244 6.6548 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1862 8.5455 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6901 5.9307 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3367 8.2936 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2619 10.6017 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8702 12.2000 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2922 10.4085 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6790 7.1894 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1743 2.3326 -3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6294 2.9005 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2292 0.9750 -4.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4430 1.9939 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1353 2.0945 -4.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2123 0.4628 -4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6910 0.8151 -4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5136 0.4100 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3405 -0.6670 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6710 -3.2903 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0180 -2.4149 3.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2681 0.2057 3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0830 1.3439 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2688 0.0736 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2746 1.6310 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1418 3.3649 4.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4554 2.1036 5.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1024 -1.1737 6.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3062 -2.2467 2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
23 25 2 0
25 26 1 0
22 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 2 0
34 35 1 0
28 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 2 0
60 61 1 0
54 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
39 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 2 0
72 73 1 0
72 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 78 1 0
76 79 1 0
79 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
83 84 2 0
84 85 1 0
85 86 2 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 2 0
82 91 1 0
68 92 1 0
92 93 1 0
93 94 2 0
5 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 2 0
101103 1 0
103104 2 0
104105 1 0
105106 1 0
105107 2 0
107108 1 0
107109 1 0
109110 1 0
109111 2 0
111112 1 0
112113 2 0
113114 1 0
114115 2 0
115116 1 0
115117 1 0
117118 1 0
117119 2 0
119120 1 0
113121 1 0
121122 2 0
121123 1 0
123124 1 0
2125 1 0
125126 2 0
126127 1 0
127128 1 0
127129 2 0
129130 1 0
129131 1 0
131132 1 0
131133 2 0
124 4 1 0
133125 1 0
17 9 1 0
25 19 1 0
34 27 1 0
66 40 1 0
77 71 1 0
90 83 1 0
124 98 1 0
93 21 1 0
111103 1 0
119112 1 0
52 44 1 0
60 53 1 0
91 75 1 0
4134 1 0
5135 1 0
10136 1 0
12137 1 0
14138 1 0
16139 1 0
20140 1 0
24141 1 0
26142 1 0
29143 1 0
31144 1 0
33145 1 0
35146 1 0
39147 1 0
40148 1 0
45149 1 0
47150 1 0
49151 1 0
51152 1 0
55153 1 0
57154 1 0
59155 1 0
61156 1 0
65157 1 0
65158 1 0
66159 1 0
67160 1 0
68161 1 0
69162 1 0
70163 1 0
73164 1 0
74165 1 0
78166 1 0
79167 1 0
79168 1 0
80169 1 0
81170 1 0
82171 1 0
84172 1 0
85173 1 0
87174 1 0
89175 1 0
90176 1 0
95177 1 0
96178 1 0
98179 1 0
99180 1 0
99181 1 0
104182 1 0
106183 1 0
108184 1 0
110185 1 0
114186 1 0
116187 1 0
118188 1 0
120189 1 0
124190 1 0
126191 1 0
128192 1 0
130193 1 0
132194 1 0
133195 1 0
M END
PDB for HMDB0041420 (Camelliatannin D)HEADER PROTEIN 12-SEP-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-12 0 HETATM 1 C UNK 0 -5.775 -14.862 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.775 -13.476 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.543 -12.705 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -4.543 -11.319 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 -7.007 -17.019 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -7.007 -15.632 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.085 -14.862 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -9.471 -15.632 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 -9.471 -12.705 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -8.085 -13.476 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.007 -12.705 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.007 -9.933 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.085 -9.164 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -9.471 -9.933 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 -3.310 -13.476 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.155 -13.322 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.155 -11.473 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 0.693 -11.473 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 -9.471 -7.161 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -8.085 -7.778 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.007 -7.161 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.775 -7.778 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.775 -9.164 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.235 -9.164 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.310 -10.857 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -3.310 -7.778 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.232 -9.779 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.155 -8.085 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.155 -9.472 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -7.007 -3.003 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -5.312 -0.078 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.388 -1.463 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.312 -3.003 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.388 -4.389 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.849 -4.389 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.849 -6.083 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.847 -6.083 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -1.924 -0.078 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.695 -1.463 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.924 -3.003 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.079 -3.003 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 3.004 -1.617 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 2.079 -0.078 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 1.617 -7.007 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 0.693 -8.085 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.695 -9.472 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 4.236 -8.701 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 5.159 -6.853 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 3.157 -6.083 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 3.004 -4.389 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 4.543 -4.389 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.467 -3.003 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 4.543 -1.617 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 5.467 -0.078 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 4.389 -13.476 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 5.776 -13.476 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.545 -12.244 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 7.931 -12.244 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.548 -13.476 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 10.088 -13.476 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 6.545 -9.779 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 5.776 -11.012 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 4.389 -11.012 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 3.619 -12.244 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 2.233 -12.244 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 6.545 -14.708 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 7.931 -14.708 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 8.548 -15.940 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 7.931 -17.172 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 8.701 -18.404 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 7.931 -19.636 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 10.088 -15.940 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 10.703 -17.172 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 10.088 -18.404 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 10.857 -19.636 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -7.161 2.848 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.161 4.234 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -5.928 5.005 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -5.928 6.391 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -8.393 0.692 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -8.393 2.232 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -9.625 2.848 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -10.857 2.232 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -10.857 5.005 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -9.625 4.234 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.393 5.005 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -8.393 7.777 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -9.625 8.546 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -10.857 7.777 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -4.696 4.234 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -3.156 4.388 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -2.695 6.391 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 -0.693 6.391 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -10.857 10.703 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -9.625 9.932 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -8.393 10.703 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -7.161 9.932 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -7.161 8.546 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -5.775 8.855 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 -4.850 7.623 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -4.696 9.932 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 -3.618 8.084 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -2.695 9.779 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 -2.695 8.392 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -4.235 11.627 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 -2.232 11.627 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 -8.547 16.709 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 -10.241 16.709 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -8.547 19.636 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 -7.776 18.249 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -6.083 18.249 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -5.312 16.709 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -6.083 15.323 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -7.776 15.323 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 -9.008 14.091 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 0.231 10.857 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 -0.693 9.779 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 0.385 8.084 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 2.387 8.084 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 3.773 10.857 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 1.771 11.627 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 3.465 14.091 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 4.389 15.631 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 6.083 15.631 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 6.854 17.017 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 6.854 14.091 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 8.548 14.091 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 8.548 5.467 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 4.389 12.704 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 6.083 12.704 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 6.854 11.319 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 -8.393 12.551 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 -7.007 -5.313 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 11 CONECT 3 2 4 15 CONECT 4 3 CONECT 5 6 CONECT 6 1 5 7 CONECT 7 6 8 10 CONECT 8 7 CONECT 9 10 CONECT 10 7 9 11 CONECT 11 2 10 12 CONECT 12 11 13 23 CONECT 13 12 14 20 CONECT 14 13 CONECT 15 3 16 CONECT 16 15 17 CONECT 17 16 18 27 CONECT 18 17 CONECT 19 20 CONECT 20 13 19 21 CONECT 21 20 22 133 CONECT 22 21 23 CONECT 23 12 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 17 26 28 CONECT 28 27 29 45 CONECT 29 28 36 CONECT 30 33 CONECT 31 32 CONECT 32 31 33 39 CONECT 33 30 32 34 CONECT 34 33 35 CONECT 35 34 36 40 CONECT 36 29 35 37 CONECT 37 36 CONECT 38 39 CONECT 39 32 38 40 CONECT 40 35 39 41 CONECT 41 40 42 50 CONECT 42 41 43 53 CONECT 43 42 CONECT 44 45 49 CONECT 45 28 44 46 CONECT 46 45 47 63 CONECT 47 46 CONECT 48 49 CONECT 49 44 48 50 CONECT 50 41 49 51 CONECT 51 50 52 CONECT 52 51 53 128 CONECT 53 42 52 54 CONECT 54 53 CONECT 55 56 64 CONECT 56 55 57 66 CONECT 57 56 58 62 CONECT 58 57 59 CONECT 59 58 60 67 CONECT 60 59 CONECT 61 62 CONECT 62 57 61 63 CONECT 63 46 62 64 CONECT 64 55 63 65 CONECT 65 64 CONECT 66 56 67 CONECT 67 59 66 68 CONECT 68 67 69 72 CONECT 69 68 70 CONECT 70 69 71 74 CONECT 71 70 CONECT 72 68 73 CONECT 73 72 74 CONECT 74 70 73 75 CONECT 75 74 CONECT 76 77 81 CONECT 77 76 78 86 CONECT 78 77 79 90 CONECT 79 78 CONECT 80 81 CONECT 81 76 80 82 CONECT 82 81 83 85 CONECT 83 82 CONECT 84 85 CONECT 85 82 84 86 CONECT 86 77 85 87 CONECT 87 86 88 98 CONECT 88 87 89 95 CONECT 89 88 CONECT 90 78 91 CONECT 91 90 92 CONECT 92 91 93 102 CONECT 93 92 118 CONECT 94 95 CONECT 95 88 94 96 CONECT 96 95 97 132 CONECT 97 96 98 CONECT 98 87 97 99 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 102 CONECT 102 92 101 103 CONECT 103 102 104 117 CONECT 104 103 105 CONECT 105 104 106 112 CONECT 106 105 CONECT 107 108 110 114 CONECT 108 107 CONECT 109 110 CONECT 110 107 109 111 CONECT 111 110 112 CONECT 112 105 111 113 CONECT 113 112 114 CONECT 114 107 113 115 CONECT 115 114 CONECT 116 117 121 CONECT 117 103 116 118 CONECT 118 93 117 119 CONECT 119 118 CONECT 120 121 CONECT 121 116 120 122 CONECT 122 121 123 129 CONECT 123 122 124 CONECT 124 123 125 126 CONECT 125 124 CONECT 126 124 127 130 CONECT 127 126 CONECT 128 52 129 CONECT 129 122 128 130 CONECT 130 126 129 131 CONECT 131 130 CONECT 132 96 CONECT 133 21 MASTER 0 0 0 0 0 0 0 0 133 0 294 0 END 3D PDB for HMDB0041420 (Camelliatannin D)COMPND HMDB0041420 HETATM 1 O1 UNL 1 6.934 -2.160 0.330 1.00 0.00 O HETATM 2 C1 UNL 1 7.157 -0.982 0.637 1.00 0.00 C HETATM 3 O2 UNL 1 7.323 -0.085 -0.463 1.00 0.00 O HETATM 4 C2 UNL 1 7.277 -0.636 -1.833 1.00 0.00 C HETATM 5 C3 UNL 1 6.329 0.186 -2.552 1.00 0.00 C HETATM 6 O3 UNL 1 4.993 -0.136 -2.501 1.00 0.00 O HETATM 7 C4 UNL 1 3.931 0.649 -2.765 1.00 0.00 C HETATM 8 O4 UNL 1 4.111 1.858 -2.895 1.00 0.00 O HETATM 9 C5 UNL 1 2.500 0.147 -2.924 1.00 0.00 C HETATM 10 C6 UNL 1 2.449 -0.880 -3.912 1.00 0.00 C HETATM 11 C7 UNL 1 1.256 -0.960 -4.576 1.00 0.00 C HETATM 12 O5 UNL 1 1.101 -1.933 -5.564 1.00 0.00 O HETATM 13 C8 UNL 1 0.205 -0.112 -4.323 1.00 0.00 C HETATM 14 O6 UNL 1 -0.950 -0.241 -5.054 1.00 0.00 O HETATM 15 C9 UNL 1 0.271 0.879 -3.342 1.00 0.00 C HETATM 16 O7 UNL 1 -0.756 1.721 -3.063 1.00 0.00 O HETATM 17 C10 UNL 1 1.475 0.948 -2.650 1.00 0.00 C HETATM 18 O8 UNL 1 1.568 1.905 -1.541 1.00 0.00 O HETATM 19 C11 UNL 1 0.786 1.143 -0.521 1.00 0.00 C HETATM 20 C12 UNL 1 -0.463 1.562 -0.212 1.00 0.00 C HETATM 21 C13 UNL 1 -1.322 0.872 0.669 1.00 0.00 C HETATM 22 C14 UNL 1 -0.833 -0.268 1.212 1.00 0.00 C HETATM 23 C15 UNL 1 0.471 -0.692 0.913 1.00 0.00 C HETATM 24 O9 UNL 1 1.122 -1.847 1.399 1.00 0.00 O HETATM 25 C16 UNL 1 1.322 0.053 0.006 1.00 0.00 C HETATM 26 O10 UNL 1 2.548 -0.543 -0.052 1.00 0.00 O HETATM 27 C17 UNL 1 -1.680 -1.461 1.715 1.00 0.00 C HETATM 28 C18 UNL 1 -2.602 -2.076 0.795 1.00 0.00 C HETATM 29 C19 UNL 1 -2.916 -3.396 1.167 1.00 0.00 C HETATM 30 C20 UNL 1 -2.447 -4.084 2.271 1.00 0.00 C HETATM 31 O11 UNL 1 -2.779 -5.397 2.611 1.00 0.00 O HETATM 32 C21 UNL 1 -1.520 -3.339 3.125 1.00 0.00 C HETATM 33 O12 UNL 1 -1.031 -3.989 4.166 1.00 0.00 O HETATM 34 C22 UNL 1 -1.215 -2.052 2.769 1.00 0.00 C HETATM 35 O13 UNL 1 -0.345 -1.326 3.663 1.00 0.00 O HETATM 36 C23 UNL 1 -3.187 -1.507 -0.346 1.00 0.00 C HETATM 37 O14 UNL 1 -2.913 -2.259 -1.447 1.00 0.00 O HETATM 38 O15 UNL 1 -3.939 -0.479 -0.715 1.00 0.00 O HETATM 39 C24 UNL 1 -5.198 0.089 -0.347 1.00 0.00 C HETATM 40 C25 UNL 1 -6.367 -0.758 -0.575 1.00 0.00 C HETATM 41 O16 UNL 1 -6.524 -1.778 0.350 1.00 0.00 O HETATM 42 C26 UNL 1 -6.172 -3.110 0.333 1.00 0.00 C HETATM 43 O17 UNL 1 -5.447 -3.488 1.295 1.00 0.00 O HETATM 44 C27 UNL 1 -6.480 -4.224 -0.600 1.00 0.00 C HETATM 45 C28 UNL 1 -5.558 -4.305 -1.696 1.00 0.00 C HETATM 46 C29 UNL 1 -5.786 -5.127 -2.780 1.00 0.00 C HETATM 47 O18 UNL 1 -4.843 -5.181 -3.797 1.00 0.00 O HETATM 48 C30 UNL 1 -6.917 -5.900 -2.850 1.00 0.00 C HETATM 49 O19 UNL 1 -7.213 -6.720 -3.862 1.00 0.00 O HETATM 50 C31 UNL 1 -7.778 -5.787 -1.746 1.00 0.00 C HETATM 51 O20 UNL 1 -8.987 -6.576 -1.807 1.00 0.00 O HETATM 52 C32 UNL 1 -7.584 -5.015 -0.665 1.00 0.00 C HETATM 53 C33 UNL 1 -8.391 -5.317 0.547 1.00 0.00 C HETATM 54 C34 UNL 1 -8.993 -4.292 1.341 1.00 0.00 C HETATM 55 C35 UNL 1 -9.674 -4.739 2.430 1.00 0.00 C HETATM 56 C36 UNL 1 -9.866 -6.025 2.885 1.00 0.00 C HETATM 57 O21 UNL 1 -10.568 -6.235 4.005 1.00 0.00 O HETATM 58 C37 UNL 1 -9.268 -6.951 2.096 1.00 0.00 C HETATM 59 O22 UNL 1 -9.334 -8.315 2.391 1.00 0.00 O HETATM 60 C38 UNL 1 -8.541 -6.594 0.943 1.00 0.00 C HETATM 61 O23 UNL 1 -7.955 -7.700 0.319 1.00 0.00 O HETATM 62 C39 UNL 1 -8.759 -2.833 1.117 1.00 0.00 C HETATM 63 O24 UNL 1 -8.677 -2.304 2.312 1.00 0.00 O HETATM 64 O25 UNL 1 -8.650 -2.193 0.020 1.00 0.00 O HETATM 65 C40 UNL 1 -8.805 -1.220 -0.891 1.00 0.00 C HETATM 66 C41 UNL 1 -7.607 -0.398 -1.299 1.00 0.00 C HETATM 67 O26 UNL 1 -7.891 0.907 -1.117 1.00 0.00 O HETATM 68 C42 UNL 1 -4.883 0.263 1.209 1.00 0.00 C HETATM 69 C43 UNL 1 -6.102 0.472 1.996 1.00 0.00 C HETATM 70 O27 UNL 1 -5.669 0.406 3.359 1.00 0.00 O HETATM 71 C44 UNL 1 -6.787 1.769 1.833 1.00 0.00 C HETATM 72 C45 UNL 1 -8.207 1.725 1.668 1.00 0.00 C HETATM 73 O28 UNL 1 -8.855 0.495 1.765 1.00 0.00 O HETATM 74 C46 UNL 1 -8.885 2.864 1.430 1.00 0.00 C HETATM 75 C47 UNL 1 -8.283 4.104 1.335 1.00 0.00 C HETATM 76 C48 UNL 1 -6.930 4.153 1.515 1.00 0.00 C HETATM 77 C49 UNL 1 -6.179 2.967 1.767 1.00 0.00 C HETATM 78 O29 UNL 1 -4.815 3.147 1.990 1.00 0.00 O HETATM 79 C50 UNL 1 -6.229 5.464 1.506 1.00 0.00 C HETATM 80 C51 UNL 1 -7.200 6.570 1.564 1.00 0.00 C HETATM 81 O30 UNL 1 -6.658 7.808 1.303 1.00 0.00 O HETATM 82 C52 UNL 1 -8.254 6.297 0.434 1.00 0.00 C HETATM 83 C53 UNL 1 -8.934 7.569 0.204 1.00 0.00 C HETATM 84 C54 UNL 1 -8.293 8.534 -0.531 1.00 0.00 C HETATM 85 C55 UNL 1 -8.757 9.782 -0.709 1.00 0.00 C HETATM 86 C56 UNL 1 -10.041 10.193 -0.107 1.00 0.00 C HETATM 87 O31 UNL 1 -10.416 11.452 -0.372 1.00 0.00 O HETATM 88 C57 UNL 1 -10.624 9.201 0.608 1.00 0.00 C HETATM 89 O32 UNL 1 -11.887 9.489 1.254 1.00 0.00 O HETATM 90 C58 UNL 1 -10.127 7.925 0.775 1.00 0.00 C HETATM 91 O33 UNL 1 -9.043 5.267 1.041 1.00 0.00 O HETATM 92 O34 UNL 1 -3.801 1.019 1.328 1.00 0.00 O HETATM 93 C59 UNL 1 -2.656 1.486 0.815 1.00 0.00 C HETATM 94 O35 UNL 1 -2.701 2.694 0.378 1.00 0.00 O HETATM 95 C60 UNL 1 6.581 1.691 -2.182 1.00 0.00 C HETATM 96 O36 UNL 1 5.991 1.993 -1.005 1.00 0.00 O HETATM 97 O37 UNL 1 7.913 1.936 -2.235 1.00 0.00 O HETATM 98 C61 UNL 1 8.603 1.033 -3.064 1.00 0.00 C HETATM 99 C62 UNL 1 10.066 1.456 -3.176 1.00 0.00 C HETATM 100 O38 UNL 1 10.669 0.234 -3.414 1.00 0.00 O HETATM 101 C63 UNL 1 11.875 -0.235 -3.707 1.00 0.00 C HETATM 102 O39 UNL 1 12.101 -0.823 -4.793 1.00 0.00 O HETATM 103 C64 UNL 1 13.035 -0.113 -2.785 1.00 0.00 C HETATM 104 C65 UNL 1 14.193 0.236 -3.504 1.00 0.00 C HETATM 105 C66 UNL 1 15.445 0.296 -2.814 1.00 0.00 C HETATM 106 O40 UNL 1 16.625 0.650 -3.510 1.00 0.00 O HETATM 107 C67 UNL 1 15.445 0.005 -1.502 1.00 0.00 C HETATM 108 O41 UNL 1 16.667 0.093 -0.804 1.00 0.00 O HETATM 109 C68 UNL 1 14.287 -0.349 -0.823 1.00 0.00 C HETATM 110 O42 UNL 1 14.493 -0.663 0.511 1.00 0.00 O HETATM 111 C69 UNL 1 13.048 -0.410 -1.449 1.00 0.00 C HETATM 112 C70 UNL 1 11.871 -0.769 -0.587 1.00 0.00 C HETATM 113 C71 UNL 1 10.984 -1.792 -0.817 1.00 0.00 C HETATM 114 C72 UNL 1 10.334 -2.436 0.285 1.00 0.00 C HETATM 115 C73 UNL 1 10.582 -2.035 1.579 1.00 0.00 C HETATM 116 O43 UNL 1 9.927 -2.722 2.622 1.00 0.00 O HETATM 117 C74 UNL 1 11.423 -1.001 1.823 1.00 0.00 C HETATM 118 O44 UNL 1 11.649 -0.573 3.128 1.00 0.00 O HETATM 119 C75 UNL 1 12.034 -0.389 0.764 1.00 0.00 C HETATM 120 O45 UNL 1 12.874 0.761 0.977 1.00 0.00 O HETATM 121 C76 UNL 1 10.296 -2.116 -2.081 1.00 0.00 C HETATM 122 O46 UNL 1 10.430 -3.307 -2.435 1.00 0.00 O HETATM 123 O47 UNL 1 9.516 -1.205 -2.854 1.00 0.00 O HETATM 124 C77 UNL 1 8.664 -0.302 -2.317 1.00 0.00 C HETATM 125 C78 UNL 1 7.275 -0.367 1.903 1.00 0.00 C HETATM 126 C79 UNL 1 7.456 1.006 2.168 1.00 0.00 C HETATM 127 C80 UNL 1 7.753 1.491 3.375 1.00 0.00 C HETATM 128 O48 UNL 1 7.934 2.855 3.591 1.00 0.00 O HETATM 129 C81 UNL 1 7.902 0.677 4.462 1.00 0.00 C HETATM 130 O49 UNL 1 8.222 1.118 5.767 1.00 0.00 O HETATM 131 C82 UNL 1 7.732 -0.678 4.284 1.00 0.00 C HETATM 132 O50 UNL 1 7.868 -1.546 5.383 1.00 0.00 O HETATM 133 C83 UNL 1 7.431 -1.150 3.031 1.00 0.00 C HETATM 134 H1 UNL 1 7.069 -1.707 -1.731 1.00 0.00 H HETATM 135 H2 UNL 1 6.513 0.370 -3.661 1.00 0.00 H HETATM 136 H3 UNL 1 3.273 -1.520 -4.077 1.00 0.00 H HETATM 137 H4 UNL 1 1.840 -2.571 -5.783 1.00 0.00 H HETATM 138 H5 UNL 1 -1.713 0.375 -4.978 1.00 0.00 H HETATM 139 H6 UNL 1 -1.630 1.746 -3.497 1.00 0.00 H HETATM 140 H7 UNL 1 -0.786 2.504 -0.657 1.00 0.00 H HETATM 141 H8 UNL 1 1.068 -1.942 2.549 1.00 0.00 H HETATM 142 H9 UNL 1 3.251 0.372 -0.456 1.00 0.00 H HETATM 143 H10 UNL 1 -3.477 -4.067 0.479 1.00 0.00 H HETATM 144 H11 UNL 1 -2.380 -5.691 3.537 1.00 0.00 H HETATM 145 H12 UNL 1 -0.847 -3.764 5.153 1.00 0.00 H HETATM 146 H13 UNL 1 -0.071 -1.764 4.517 1.00 0.00 H HETATM 147 H14 UNL 1 -5.290 1.065 -0.745 1.00 0.00 H HETATM 148 H15 UNL 1 -5.890 -1.419 -1.519 1.00 0.00 H HETATM 149 H16 UNL 1 -4.611 -3.804 -1.616 1.00 0.00 H HETATM 150 H17 UNL 1 -4.852 -5.730 -4.593 1.00 0.00 H HETATM 151 H18 UNL 1 -8.019 -7.247 -4.073 1.00 0.00 H HETATM 152 H19 UNL 1 -9.706 -6.519 -1.151 1.00 0.00 H HETATM 153 H20 UNL 1 -10.164 -3.929 3.080 1.00 0.00 H HETATM 154 H21 UNL 1 -10.795 -7.087 4.436 1.00 0.00 H HETATM 155 H22 UNL 1 -9.901 -8.597 3.223 1.00 0.00 H HETATM 156 H23 UNL 1 -7.268 -7.726 -0.362 1.00 0.00 H HETATM 157 H24 UNL 1 -9.242 -1.620 -1.816 1.00 0.00 H HETATM 158 H25 UNL 1 -9.562 -0.439 -0.570 1.00 0.00 H HETATM 159 H26 UNL 1 -7.558 -0.478 -2.406 1.00 0.00 H HETATM 160 H27 UNL 1 -8.878 1.010 -0.967 1.00 0.00 H HETATM 161 H28 UNL 1 -4.625 -0.866 1.500 1.00 0.00 H HETATM 162 H29 UNL 1 -6.854 -0.324 1.802 1.00 0.00 H HETATM 163 H30 UNL 1 -5.667 -0.569 3.557 1.00 0.00 H HETATM 164 H31 UNL 1 -9.882 0.556 1.658 1.00 0.00 H HETATM 165 H32 UNL 1 -9.988 2.858 1.291 1.00 0.00 H HETATM 166 H33 UNL 1 -4.394 4.034 2.017 1.00 0.00 H HETATM 167 H34 UNL 1 -5.563 5.569 2.381 1.00 0.00 H HETATM 168 H35 UNL 1 -5.600 5.526 0.599 1.00 0.00 H HETATM 169 H36 UNL 1 -7.824 6.655 2.461 1.00 0.00 H HETATM 170 H37 UNL 1 -7.186 8.546 1.652 1.00 0.00 H HETATM 171 H38 UNL 1 -7.690 5.931 -0.410 1.00 0.00 H HETATM 172 H39 UNL 1 -7.337 8.294 -1.047 1.00 0.00 H HETATM 173 H40 UNL 1 -8.262 10.602 -1.255 1.00 0.00 H HETATM 174 H41 UNL 1 -10.870 12.200 -0.443 1.00 0.00 H HETATM 175 H42 UNL 1 -12.292 10.408 1.134 1.00 0.00 H HETATM 176 H43 UNL 1 -10.679 7.189 1.359 1.00 0.00 H HETATM 177 H44 UNL 1 6.174 2.333 -3.060 1.00 0.00 H HETATM 178 H45 UNL 1 5.629 2.901 -0.909 1.00 0.00 H HETATM 179 H46 UNL 1 8.229 0.975 -4.094 1.00 0.00 H HETATM 180 H47 UNL 1 10.443 1.994 -2.295 1.00 0.00 H HETATM 181 H48 UNL 1 10.135 2.094 -4.108 1.00 0.00 H HETATM 182 H49 UNL 1 14.212 0.463 -4.545 1.00 0.00 H HETATM 183 H50 UNL 1 16.691 0.815 -4.480 1.00 0.00 H HETATM 184 H51 UNL 1 17.514 0.410 -1.344 1.00 0.00 H HETATM 185 H52 UNL 1 15.341 -0.667 0.990 1.00 0.00 H HETATM 186 H53 UNL 1 9.671 -3.290 0.125 1.00 0.00 H HETATM 187 H54 UNL 1 10.018 -2.415 3.565 1.00 0.00 H HETATM 188 H55 UNL 1 12.268 0.206 3.303 1.00 0.00 H HETATM 189 H56 UNL 1 13.083 1.344 0.149 1.00 0.00 H HETATM 190 H57 UNL 1 9.269 0.074 -1.366 1.00 0.00 H HETATM 191 H58 UNL 1 7.275 1.631 1.272 1.00 0.00 H HETATM 192 H59 UNL 1 8.142 3.365 4.372 1.00 0.00 H HETATM 193 H60 UNL 1 8.455 2.104 5.801 1.00 0.00 H HETATM 194 H61 UNL 1 8.102 -1.174 6.274 1.00 0.00 H HETATM 195 H62 UNL 1 7.306 -2.247 2.984 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 125 CONECT 3 4 CONECT 4 5 124 134 CONECT 5 6 95 135 CONECT 6 7 CONECT 7 8 8 9 CONECT 9 10 10 17 CONECT 10 11 136 CONECT 11 12 13 13 CONECT 12 137 CONECT 13 14 15 CONECT 14 138 CONECT 15 16 17 17 CONECT 16 139 CONECT 17 18 CONECT 18 19 CONECT 19 20 20 25 CONECT 20 21 140 CONECT 21 22 22 93 CONECT 22 23 27 CONECT 23 24 25 25 CONECT 24 141 CONECT 25 26 CONECT 26 142 CONECT 27 28 28 34 CONECT 28 29 36 CONECT 29 30 30 143 CONECT 30 31 32 CONECT 31 144 CONECT 32 33 34 34 CONECT 33 145 CONECT 34 35 CONECT 35 146 CONECT 36 37 37 38 CONECT 38 39 CONECT 39 40 68 147 CONECT 40 41 66 148 CONECT 41 42 CONECT 42 43 43 44 CONECT 44 45 45 52 CONECT 45 46 149 CONECT 46 47 48 48 CONECT 47 150 CONECT 48 49 50 CONECT 49 151 CONECT 50 51 52 52 CONECT 51 152 CONECT 52 53 CONECT 53 54 54 60 CONECT 54 55 62 CONECT 55 56 56 153 CONECT 56 57 58 CONECT 57 154 CONECT 58 59 60 60 CONECT 59 155 CONECT 60 61 CONECT 61 156 CONECT 62 63 63 64 CONECT 64 65 CONECT 65 66 157 158 CONECT 66 67 159 CONECT 67 160 CONECT 68 69 92 161 CONECT 69 70 71 162 CONECT 70 163 CONECT 71 72 72 77 CONECT 72 73 74 CONECT 73 164 CONECT 74 75 75 165 CONECT 75 76 91 CONECT 76 77 77 79 CONECT 77 78 CONECT 78 166 CONECT 79 80 167 168 CONECT 80 81 82 169 CONECT 81 170 CONECT 82 83 91 171 CONECT 83 84 84 90 CONECT 84 85 172 CONECT 85 86 86 173 CONECT 86 87 88 CONECT 87 174 CONECT 88 89 90 90 CONECT 89 175 CONECT 90 176 CONECT 92 93 CONECT 93 94 94 CONECT 95 96 97 177 CONECT 96 178 CONECT 97 98 CONECT 98 99 124 179 CONECT 99 100 180 181 CONECT 100 101 CONECT 101 102 102 103 CONECT 103 104 104 111 CONECT 104 105 182 CONECT 105 106 107 107 CONECT 106 183 CONECT 107 108 109 CONECT 108 184 CONECT 109 110 111 111 CONECT 110 185 CONECT 111 112 CONECT 112 113 113 119 CONECT 113 114 121 CONECT 114 115 115 186 CONECT 115 116 117 CONECT 116 187 CONECT 117 118 119 119 CONECT 118 188 CONECT 119 120 CONECT 120 189 CONECT 121 122 122 123 CONECT 123 124 CONECT 124 190 CONECT 125 126 126 133 CONECT 126 127 191 CONECT 127 128 129 129 CONECT 128 192 CONECT 129 130 131 CONECT 130 193 CONECT 131 132 133 133 CONECT 132 194 CONECT 133 195 END SMILES for HMDB0041420 (Camelliatannin D)OC(C1OC(=O)C2=C(C(O)=C(O)C(OC3=C(C=C(O)C(O)=C3O)C(=O)OC3C(O)OC4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC4C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O)C1=C(O)C2=C(OC(C(O)C2)C2=CC=C(O)C(O)=C2)C=C1O INCHI for HMDB0041420 (Camelliatannin D)InChI=1S/C83H62O50/c84-27-2-1-17(3-28(27)85)67-38(95)6-19-40(125-67)14-29(86)49(50(19)97)65(112)71-72(69-39(96)15-123-76(115)20-7-32(89)52(99)59(106)43(20)45-22(78(117)128-69)9-34(91)54(101)61(45)108)132-80(119)24-11-36(93)56(103)63(110)47(24)48-25(81(120)130-71)13-41(58(105)64(48)111)126-68-26(12-37(94)57(104)66(68)113)82(121)133-74-73(131-75(114)18-4-30(87)51(98)31(88)5-18)70-42(127-83(74)122)16-124-77(116)21-8-33(90)53(100)60(107)44(21)46-23(79(118)129-70)10-35(92)55(102)62(46)109/h1-5,7-14,38-39,42,65,67,69-74,83-113,122H,6,15-16H2 3D Structure for HMDB0041420 (Camelliatannin D) | 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| Synonyms |
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| Chemical Formula | C83H62O50 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1859.3504 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1858.230883084 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 2-[(10-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)methyl}-11-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl}-3,4,16,17,18-pentahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(14),2(7),3,5,15,17-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 2-[(10-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)methyl}-11-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl}-3,4,16,17,18-pentahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(14),2(7),3,5,15,17-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 148159-87-9 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC(C1OC(=O)C2=C(C(O)=C(O)C(OC3=C(C=C(O)C(O)=C3O)C(=O)OC3C(O)OC4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC4C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O)C1=C(O)C2=C(OC(C(O)C2)C2=CC=C(O)C(O)=C2)C=C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C83H62O50/c84-27-2-1-17(3-28(27)85)67-38(95)6-19-40(125-67)14-29(86)49(50(19)97)65(112)71-72(69-39(96)15-123-76(115)20-7-32(89)52(99)59(106)43(20)45-22(78(117)128-69)9-34(91)54(101)61(45)108)132-80(119)24-11-36(93)56(103)63(110)47(24)48-25(81(120)130-71)13-41(58(105)64(48)111)126-68-26(12-37(94)57(104)66(68)113)82(121)133-74-73(131-75(114)18-4-30(87)51(98)31(88)5-18)70-42(127-83(74)122)16-124-77(116)21-8-33(90)53(100)60(107)44(21)46-23(79(118)129-70)10-35(92)55(102)62(46)109/h1-5,7-14,38-39,42,65,67,69-74,83-113,122H,6,15-16H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HQDHUGSORVCVJK-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Complex tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Complex tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 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 | FDB021366 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131753139 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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