Showing metabocard for Camellianin D (HMDB0039629)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 01:09:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039629 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Camellianin D | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Camellianin 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. Camellianin D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, camellianin D has been detected, but not quantified in, fats and oils and tea. This could make camellianin D a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039629 (Camellianin D)
Mrv0541 09121201092D
133147 0 0 0 0 999 V2000
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3.2761 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 1.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 2.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0627 2.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0039629 (Camellianin D)HMDB0039629
RDKit 3D
Camellianin D
195209 0 0 0 0 0 0 0 0999 V2000
4.5459 2.1601 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 1.1147 1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 0.9645 2.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6402 1.9504 2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1534 2.1938 3.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1528 1.9508 4.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1973 1.3033 3.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3710 1.6055 3.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4006 0.5834 3.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5134 0.4629 2.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6543 1.2367 2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7587 0.8620 3.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8328 2.4815 1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0406 3.6004 2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1849 4.8834 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3937 5.9629 3.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1212 5.1024 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2565 6.3884 0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9199 4.0160 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0039629 (Camellianin D)
Mrv0541 09121201092D
133147 0 0 0 0 999 V2000
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129132 1 0 0 0 0
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132133 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039629
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=C(C(O)=C(O)C(O)=C2OC2=C(O)C(O)=CC(=C2)C(=O)OC2C(O)OC3COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)OC3C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O)C1=C2OC(C(O)CC2=C(O)C=C1O)C1=CC=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C83H62O50/c84-26-2-1-17(3-28(26)86)66-38(96)8-20-27(85)14-29(87)47(67(20)127-66)63(111)71-72(132-81(120)25-13-37(95)55(103)60(108)45(25)44-24(80(119)130-71)12-36(94)54(102)59(44)107)68-39(97)15-123-77(116)22-10-34(92)56(104)61(109)46(22)48-49(82(121)128-68)70(65(113)64(112)62(48)110)125-40-7-19(6-32(90)51(40)99)76(115)133-74-73(131-75(114)18-4-30(88)50(98)31(89)5-18)69-41(126-83(74)122)16-124-78(117)21-9-33(91)52(100)57(105)42(21)43-23(79(118)129-69)11-35(93)53(101)58(43)106/h1-7,9-14,38-39,41,63,66,68-69,71-74,83-113,122H,8,15-16H2
> <INCHI_KEY>
YSIQEPGHPZCYPD-UHFFFAOYSA-N
> <FORMULA>
C83H62O50
> <MOLECULAR_WEIGHT>
1859.3504
> <EXACT_MASS>
1858.230883084
> <JCHEM_ACCEPTOR_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
164.19184374454497
> <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),2,4,6,20,22-hexaen-12-yl 3-{[10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2(7),3,5,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2(7),3,5,15,17-hexaen-6-yl]oxy}-4,5-dihydroxybenzoate
> <ALOGPS_LOGP>
3.84
> <JCHEM_LOGP>
5.272919716000001
> <ALOGPS_LOGS>
-2.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.11417281849128
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.9121401440164965
> <JCHEM_PKA_STRONGEST_BASIC>
-6.413861869701106
> <JCHEM_POLAR_SURFACE_AREA>
865.2200000000005
> <JCHEM_REFRACTIVITY>
428.1055999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.90e+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),2,4,6,20,22-hexaen-12-yl 3-{[10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2(7),3,5,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2(7),3,5,15,17-hexaen-6-yl]oxy}-4,5-dihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039629 (Camellianin D)HMDB0039629
RDKit 3D
Camellianin D
195209 0 0 0 0 0 0 0 0999 V2000
4.5459 2.1601 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 1.1147 1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 0.9645 2.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6402 1.9504 2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1534 2.1938 3.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1528 1.9508 4.4418 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1973 1.3033 3.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3710 1.6055 3.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4006 0.5834 3.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5134 0.4629 2.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6543 1.2367 2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7587 0.8620 3.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8328 2.4815 1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0406 3.6004 2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1849 4.8834 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3937 5.9629 3.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1212 5.1024 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2565 6.3884 0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9199 4.0160 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8434 4.2361 -1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7759 2.6960 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7240 1.6925 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8071 0.6643 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8853 -0.1908 -1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8381 -0.0784 -2.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9003 -0.9391 -3.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7480 0.9554 -2.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7118 1.0634 -3.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7124 1.8170 -1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6673 2.7907 -1.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7208 0.3772 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4624 -0.8970 0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0646 1.2241 0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1173 1.7789 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7635 1.2098 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7179 -0.1611 1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2113 -1.1130 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8323 -0.6965 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1023 -2.5208 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4928 -3.0637 2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3599 -4.4067 2.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7603 -4.9217 3.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8037 -5.2651 1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6917 -6.5975 2.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4060 -4.7509 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8589 -5.5951 -0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5623 -3.4050 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 0.1551 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 -0.9674 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3096 -1.8595 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 -2.9878 2.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4086 -1.6448 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 -2.5948 0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4664 -0.5465 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 -0.2646 -1.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2215 -0.9248 -2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 -1.4567 -3.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 -1.3524 -3.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 -2.1168 -4.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 -2.6369 -5.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5651 -2.2505 -4.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 -2.9154 -5.9560 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5169 -1.6987 -3.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1263 -1.0510 -2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0822 -0.5487 -1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6052 -0.5448 -0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 -0.1587 -2.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2189 0.8813 -1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2553 0.3352 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8442 -0.3672 0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9019 -1.7966 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8503 -2.4242 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0677 -2.6144 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9890 -3.3802 -1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0294 -4.0923 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9212 -4.8342 -2.8880 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2259 -4.0945 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3189 -4.8116 -1.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3440 -3.3635 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5577 -3.3393 0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2817 -2.6228 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5082 -2.1212 2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1942 -0.8894 2.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4742 -0.6534 3.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0424 -1.5653 4.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2637 -1.2022 6.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3433 -2.7918 4.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9289 -3.7856 5.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0904 -3.0813 2.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4430 -4.3581 2.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5778 0.2352 1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6706 0.7784 2.5574 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9429 0.5670 0.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5407 1.0370 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5680 0.5311 -1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3378 1.0150 -2.9369 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9753 0.7080 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9489 -0.0433 -1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5436 -0.8931 -3.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2737 0.0784 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6773 0.9438 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0385 0.9985 -0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7660 1.6793 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4084 1.5604 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5757 2.3609 0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9165 3.6524 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2592 3.9532 2.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8853 4.4164 3.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2235 4.7031 4.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8599 4.5224 4.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1782 4.8029 5.7132 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2263 4.0388 3.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8341 3.8383 3.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8746 3.7617 2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3629 3.8947 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7378 4.3178 -0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1569 2.6086 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 2.1715 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6544 -2.5817 -5.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 -3.3768 -5.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0200 -4.6815 -5.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2909 -3.1401 -4.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 -4.2496 -4.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8901 -1.8157 -4.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 0.3348 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3873 2.7988 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4754 3.2556 3.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6201 2.7468 4.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6853 2.6257 3.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6447 0.7722 4.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9477 -0.4628 3.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1347 3.4823 3.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4302 5.7580 3.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2187 6.6794 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9298 5.1244 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1891 -1.0287 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2593 -1.6936 -4.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4165 1.7666 -3.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3857 3.0620 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9669 2.9101 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4172 1.3040 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9325 -2.4071 3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6432 -5.9045 4.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3148 -7.2581 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7202 -6.5595 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -3.0016 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0357 -1.1258 2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8535 -3.1560 3.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 -3.3908 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0476 -0.9548 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7216 -2.5156 -5.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1866 -3.2979 -6.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7577 1.0172 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6921 -0.5399 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0099 -3.4211 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7122 -5.3492 -3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1797 -4.7977 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4096 -3.7482 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2213 0.3168 4.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6711 -1.8388 6.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8475 -5.0505 3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5615 2.1065 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5988 -0.9572 -3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7630 5.0798 5.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2023 4.7042 5.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2739 4.0265 4.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3895 3.3797 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7638 4.6504 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3580 3.7015 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2328 2.8954 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0298 2.1968 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0101 2.2884 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0204 3.7381 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4490 1.7157 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 3.1328 -2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7312 -0.2496 -5.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9643 -3.5336 -6.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4556 -5.4937 -5.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 -4.2433 -3.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 1.2032 -0.6377 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
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
17 19 1 0
19 20 1 0
19 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 2 0
29 30 1 0
23 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 2 0
2 48 1 0
48 49 2 0
49 50 1 0
50 51 1 0
50 52 2 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 2 0
61 62 1 0
61 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 2 0
74 75 1 0
75 76 1 0
75 77 2 0
77 78 1 0
77 79 1 0
79 80 1 0
79 81 2 0
81 82 1 0
82 83 2 0
83 84 1 0
84 85 2 0
85 86 1 0
85 87 1 0
87 88 1 0
87 89 2 0
89 90 1 0
83 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
95 97 1 0
97 98 2 0
98 99 1 0
98100 1 0
100101 2 0
101102 1 0
101103 1 0
103104 2 0
104105 1 0
105106 1 0
106107 1 0
107108 2 0
108109 1 0
109110 2 0
110111 1 0
110112 1 0
112113 1 0
112114 2 0
106115 1 0
115116 1 0
115117 1 0
68118 1 0
118119 1 0
118120 1 0
120121 1 0
121122 1 0
122123 2 0
122124 1 0
124125 2 0
125126 1 0
126127 1 0
126128 2 0
128129 1 0
128130 1 0
130131 1 0
130132 2 0
54133 2 0
35 4 1 0
47 39 1 0
133 48 1 0
34 8 1 0
64 56 1 0
94 69 1 0
104 97 1 0
114107 1 0
132124 1 0
21 13 1 0
29 22 1 0
132 63 1 0
81 73 1 0
89 82 1 0
117103 1 0
4134 1 0
5135 1 0
6136 1 0
8137 1 0
9138 1 0
9139 1 0
14140 1 0
16141 1 0
18142 1 0
20143 1 0
24144 1 0
26145 1 0
28146 1 0
30147 1 0
34148 1 0
35149 1 0
40150 1 0
42151 1 0
44152 1 0
46153 1 0
47154 1 0
49155 1 0
51156 1 0
53157 1 0
58158 1 0
60159 1 0
62160 1 0
68161 1 0
69162 1 0
74163 1 0
76164 1 0
78165 1 0
80166 1 0
84167 1 0
86168 1 0
88169 1 0
90170 1 0
94171 1 0
95172 1 0
96173 1 0
99174 1 0
100175 1 0
102176 1 0
106177 1 0
108178 1 0
109179 1 0
111180 1 0
113181 1 0
114182 1 0
115183 1 0
116184 1 0
117185 1 0
117186 1 0
118187 1 0
119188 1 0
120189 1 0
120190 1 0
125191 1 0
127192 1 0
129193 1 0
131194 1 0
133195 1 0
M END
PDB for HMDB0039629 (Camellianin 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 O UNK 0 -8.985 -4.228 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -9.891 -2.416 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -11.098 -3.171 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 -4.756 -8.759 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -5.511 -7.248 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -6.418 -8.759 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -8.078 -8.759 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.833 -9.514 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -10.948 -12.685 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -13.666 -13.440 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -14.270 -14.950 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 5.059 -0.906 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 5.059 0.454 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.115 1.057 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.115 2.416 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.059 3.019 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.059 4.379 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.850 4.983 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 2.642 4.228 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 2.794 0.454 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 3.850 1.057 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 3.850 2.416 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 2.794 3.019 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 2.642 6.946 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 3.850 6.342 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.059 6.946 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 5.059 8.304 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 8.230 1.661 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 7.324 3.019 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 8.985 3.019 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 10.495 3.019 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.401 3.774 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 13.062 3.774 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 7.626 5.738 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 7.324 4.379 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.115 4.983 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.115 6.342 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 7.324 8.004 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 6.418 9.362 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 4.605 9.362 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 3.850 10.722 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4.605 12.232 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 8.532 4.379 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 10.495 5.284 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 11.401 6.794 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 13.062 6.794 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 13.817 8.304 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 13.968 9.815 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 15.327 9.664 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 10.495 8.304 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 10.495 9.967 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 9.135 9.664 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 14.723 3.774 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 13.817 5.284 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 13.817 0.604 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 12.458 0.604 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 11.401 -0.755 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 12.156 -2.265 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 11.250 -4.076 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 2.040 12.534 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 2.040 10.722 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.511 -4.228 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -6.418 -5.738 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -8.078 -5.738 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.985 -7.248 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -10.796 -8.154 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -13.515 -9.967 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -13.515 -8.607 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 8.834 10.722 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 7.173 10.722 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 6.418 12.232 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 7.173 13.742 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 16.083 13.289 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 15.629 12.232 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 15.176 11.024 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 13.363 10.872 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 12.760 12.232 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 11.401 12.382 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 10.797 11.325 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 9.891 11.477 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 9.438 12.835 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 8.381 13.137 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 15.327 15.100 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 14.874 13.590 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 13.363 13.590 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 13.213 15.100 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 12.005 14.950 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 11.401 14.044 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 10.042 14.044 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 9.589 15.554 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -17.139 -7.852 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 -15.931 -8.304 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -14.723 -8.759 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -14.723 -10.570 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -15.931 -11.174 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -16.082 -12.685 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -15.025 -13.137 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -15.176 -14.044 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -16.686 -14.497 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 -16.837 -15.554 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -18.801 -8.607 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 -17.441 -9.060 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -17.441 -10.570 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 -18.801 -10.722 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -18.649 -11.929 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 -17.744 -12.534 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -17.894 -13.892 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 -19.254 -14.345 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -7.173 3.473 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -9.740 4.529 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 -9.740 2.718 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -8.078 1.811 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -8.078 0.000 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -9.588 -0.906 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -11.250 -0.151 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -11.401 1.661 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 -12.458 2.566 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 12.156 1.661 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 17.291 -5.285 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 16.384 -3.775 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 14.723 -3.775 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 13.817 -2.265 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 14.723 -0.755 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 16.384 -0.755 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 17.291 -2.265 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 17.593 0.604 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 18.649 -0.151 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 19.254 1.359 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 18.801 3.171 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 18.801 4.681 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 16.536 1.661 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 17.291 3.322 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 16.686 4.831 0.000 0.00 0.00 O+0 CONECT 1 2 64 CONECT 2 1 3 114 CONECT 3 2 CONECT 4 5 CONECT 5 4 6 63 CONECT 6 5 7 CONECT 7 6 8 65 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 97 CONECT 11 10 CONECT 12 13 CONECT 13 12 14 21 CONECT 14 13 15 CONECT 15 14 16 29 CONECT 16 15 17 22 CONECT 17 16 18 36 CONECT 18 17 19 25 CONECT 19 18 CONECT 20 21 CONECT 21 13 20 22 CONECT 22 16 21 23 CONECT 23 22 CONECT 24 25 CONECT 25 18 24 26 CONECT 26 25 27 37 CONECT 27 26 CONECT 28 29 CONECT 29 15 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 44 CONECT 33 32 CONECT 34 35 CONECT 35 34 36 43 CONECT 36 17 35 37 CONECT 37 26 36 38 CONECT 38 37 39 CONECT 39 38 40 70 CONECT 40 39 41 CONECT 41 40 42 61 CONECT 42 41 71 CONECT 43 35 44 CONECT 44 32 43 45 CONECT 45 44 46 50 CONECT 46 45 47 54 CONECT 47 46 48 CONECT 48 47 49 76 CONECT 49 48 CONECT 50 45 51 CONECT 51 50 52 79 CONECT 52 51 CONECT 53 54 CONECT 54 46 53 55 CONECT 55 54 56 123 CONECT 56 55 57 118 CONECT 57 56 58 CONECT 58 57 59 122 CONECT 59 58 CONECT 60 61 CONECT 61 41 60 62 CONECT 62 61 63 CONECT 63 5 62 64 CONECT 64 1 63 65 CONECT 65 7 64 66 CONECT 66 65 67 CONECT 67 66 68 94 CONECT 68 67 CONECT 69 70 CONECT 70 39 69 71 CONECT 71 42 70 72 CONECT 72 71 CONECT 73 74 CONECT 74 73 75 84 CONECT 75 74 76 CONECT 76 48 75 77 CONECT 77 76 78 85 CONECT 78 77 79 88 CONECT 79 51 78 80 CONECT 80 79 81 CONECT 81 80 82 89 CONECT 82 81 CONECT 83 84 CONECT 84 74 83 85 CONECT 85 77 84 86 CONECT 86 85 CONECT 87 88 CONECT 88 78 87 89 CONECT 89 81 88 90 CONECT 90 89 CONECT 91 92 CONECT 92 91 93 102 CONECT 93 92 94 CONECT 94 67 93 95 CONECT 95 94 96 103 CONECT 96 95 97 106 CONECT 97 10 96 98 CONECT 98 97 99 CONECT 99 98 100 107 CONECT 100 99 CONECT 101 102 CONECT 102 92 101 103 CONECT 103 95 102 104 CONECT 104 103 CONECT 105 106 CONECT 106 96 105 107 CONECT 107 99 106 108 CONECT 108 107 CONECT 109 112 CONECT 110 111 CONECT 111 110 112 116 CONECT 112 109 111 113 CONECT 113 112 114 CONECT 114 2 113 115 CONECT 115 114 116 CONECT 116 111 115 117 CONECT 117 116 CONECT 118 56 CONECT 119 120 CONECT 120 119 121 125 CONECT 121 120 122 CONECT 122 58 121 123 CONECT 123 55 122 124 CONECT 124 123 125 CONECT 125 120 124 126 CONECT 126 125 127 131 CONECT 127 126 128 CONECT 128 127 129 CONECT 129 128 130 132 CONECT 130 129 CONECT 131 126 132 CONECT 132 129 131 133 CONECT 133 132 MASTER 0 0 0 0 0 0 0 0 133 0 294 0 END 3D PDB for HMDB0039629 (Camellianin D)COMPND HMDB0039629 HETATM 1 O1 UNL 1 4.546 2.160 0.481 1.00 0.00 O HETATM 2 C1 UNL 1 4.543 1.115 1.187 1.00 0.00 C HETATM 3 O2 UNL 1 5.581 0.964 2.057 1.00 0.00 O HETATM 4 C2 UNL 1 6.640 1.950 2.140 1.00 0.00 C HETATM 5 C3 UNL 1 7.153 2.194 3.499 1.00 0.00 C HETATM 6 O3 UNL 1 6.153 1.951 4.442 1.00 0.00 O HETATM 7 O4 UNL 1 8.197 1.303 3.784 1.00 0.00 O HETATM 8 C4 UNL 1 9.371 1.606 3.106 1.00 0.00 C HETATM 9 C5 UNL 1 10.401 0.583 3.445 1.00 0.00 C HETATM 10 O5 UNL 1 11.513 0.463 2.657 1.00 0.00 O HETATM 11 C6 UNL 1 12.654 1.237 2.511 1.00 0.00 C HETATM 12 O6 UNL 1 13.759 0.862 3.091 1.00 0.00 O HETATM 13 C7 UNL 1 12.833 2.482 1.767 1.00 0.00 C HETATM 14 C8 UNL 1 13.041 3.600 2.597 1.00 0.00 C HETATM 15 C9 UNL 1 13.185 4.883 2.145 1.00 0.00 C HETATM 16 O7 UNL 1 13.394 5.963 3.007 1.00 0.00 O HETATM 17 C10 UNL 1 13.121 5.102 0.784 1.00 0.00 C HETATM 18 O8 UNL 1 13.257 6.388 0.275 1.00 0.00 O HETATM 19 C11 UNL 1 12.920 4.016 -0.040 1.00 0.00 C HETATM 20 O9 UNL 1 12.843 4.236 -1.435 1.00 0.00 O HETATM 21 C12 UNL 1 12.776 2.696 0.402 1.00 0.00 C HETATM 22 C13 UNL 1 12.724 1.693 -0.672 1.00 0.00 C HETATM 23 C14 UNL 1 11.807 0.664 -0.809 1.00 0.00 C HETATM 24 C15 UNL 1 11.885 -0.191 -1.909 1.00 0.00 C HETATM 25 C16 UNL 1 12.838 -0.078 -2.897 1.00 0.00 C HETATM 26 O10 UNL 1 12.900 -0.939 -3.989 1.00 0.00 O HETATM 27 C17 UNL 1 13.748 0.955 -2.744 1.00 0.00 C HETATM 28 O11 UNL 1 14.712 1.063 -3.747 1.00 0.00 O HETATM 29 C18 UNL 1 13.712 1.817 -1.681 1.00 0.00 C HETATM 30 O12 UNL 1 14.667 2.791 -1.633 1.00 0.00 O HETATM 31 C19 UNL 1 10.721 0.377 0.140 1.00 0.00 C HETATM 32 O13 UNL 1 10.462 -0.897 0.188 1.00 0.00 O HETATM 33 O14 UNL 1 10.065 1.224 0.868 1.00 0.00 O HETATM 34 C20 UNL 1 9.117 1.779 1.610 1.00 0.00 C HETATM 35 C21 UNL 1 7.763 1.210 1.336 1.00 0.00 C HETATM 36 O15 UNL 1 7.718 -0.161 1.758 1.00 0.00 O HETATM 37 C22 UNL 1 7.211 -1.113 0.877 1.00 0.00 C HETATM 38 O16 UNL 1 6.832 -0.696 -0.248 1.00 0.00 O HETATM 39 C23 UNL 1 7.102 -2.521 1.208 1.00 0.00 C HETATM 40 C24 UNL 1 7.493 -3.064 2.409 1.00 0.00 C HETATM 41 C25 UNL 1 7.360 -4.407 2.707 1.00 0.00 C HETATM 42 O17 UNL 1 7.760 -4.922 3.932 1.00 0.00 O HETATM 43 C26 UNL 1 6.804 -5.265 1.739 1.00 0.00 C HETATM 44 O18 UNL 1 6.692 -6.598 2.082 1.00 0.00 O HETATM 45 C27 UNL 1 6.406 -4.751 0.528 1.00 0.00 C HETATM 46 O19 UNL 1 5.859 -5.595 -0.415 1.00 0.00 O HETATM 47 C28 UNL 1 6.562 -3.405 0.291 1.00 0.00 C HETATM 48 C29 UNL 1 3.431 0.155 0.997 1.00 0.00 C HETATM 49 C30 UNL 1 3.323 -0.967 1.790 1.00 0.00 C HETATM 50 C31 UNL 1 2.310 -1.859 1.533 1.00 0.00 C HETATM 51 O20 UNL 1 2.213 -2.988 2.340 1.00 0.00 O HETATM 52 C32 UNL 1 1.409 -1.645 0.502 1.00 0.00 C HETATM 53 O21 UNL 1 0.422 -2.595 0.316 1.00 0.00 O HETATM 54 C33 UNL 1 1.466 -0.546 -0.317 1.00 0.00 C HETATM 55 O22 UNL 1 0.649 -0.265 -1.333 1.00 0.00 O HETATM 56 C34 UNL 1 0.221 -0.925 -2.462 1.00 0.00 C HETATM 57 C35 UNL 1 1.192 -1.457 -3.322 1.00 0.00 C HETATM 58 O23 UNL 1 2.534 -1.352 -3.065 1.00 0.00 O HETATM 59 C36 UNL 1 0.757 -2.117 -4.484 1.00 0.00 C HETATM 60 O24 UNL 1 1.761 -2.637 -5.321 1.00 0.00 O HETATM 61 C37 UNL 1 -0.565 -2.251 -4.798 1.00 0.00 C HETATM 62 O25 UNL 1 -0.899 -2.915 -5.956 1.00 0.00 O HETATM 63 C38 UNL 1 -1.517 -1.699 -3.913 1.00 0.00 C HETATM 64 C39 UNL 1 -1.126 -1.051 -2.757 1.00 0.00 C HETATM 65 C40 UNL 1 -2.082 -0.549 -1.728 1.00 0.00 C HETATM 66 O26 UNL 1 -1.605 -0.545 -0.509 1.00 0.00 O HETATM 67 O27 UNL 1 -3.312 -0.159 -2.112 1.00 0.00 O HETATM 68 C41 UNL 1 -4.219 0.881 -1.794 1.00 0.00 C HETATM 69 C42 UNL 1 -5.255 0.335 -0.991 1.00 0.00 C HETATM 70 O28 UNL 1 -4.844 -0.367 0.205 1.00 0.00 O HETATM 71 C43 UNL 1 -4.902 -1.797 0.273 1.00 0.00 C HETATM 72 O29 UNL 1 -3.850 -2.424 0.593 1.00 0.00 O HETATM 73 C44 UNL 1 -6.068 -2.614 0.000 1.00 0.00 C HETATM 74 C45 UNL 1 -5.989 -3.380 -1.197 1.00 0.00 C HETATM 75 C46 UNL 1 -7.029 -4.092 -1.702 1.00 0.00 C HETATM 76 O30 UNL 1 -6.921 -4.834 -2.888 1.00 0.00 O HETATM 77 C47 UNL 1 -8.226 -4.094 -1.045 1.00 0.00 C HETATM 78 O31 UNL 1 -9.319 -4.812 -1.538 1.00 0.00 O HETATM 79 C48 UNL 1 -8.344 -3.363 0.134 1.00 0.00 C HETATM 80 O32 UNL 1 -9.558 -3.339 0.808 1.00 0.00 O HETATM 81 C49 UNL 1 -7.282 -2.623 0.682 1.00 0.00 C HETATM 82 C50 UNL 1 -7.508 -2.121 2.055 1.00 0.00 C HETATM 83 C51 UNL 1 -7.194 -0.889 2.570 1.00 0.00 C HETATM 84 C52 UNL 1 -7.474 -0.653 3.927 1.00 0.00 C HETATM 85 C53 UNL 1 -8.042 -1.565 4.785 1.00 0.00 C HETATM 86 O33 UNL 1 -8.264 -1.202 6.095 1.00 0.00 O HETATM 87 C54 UNL 1 -8.343 -2.792 4.229 1.00 0.00 C HETATM 88 O34 UNL 1 -8.929 -3.786 5.032 1.00 0.00 O HETATM 89 C55 UNL 1 -8.090 -3.081 2.907 1.00 0.00 C HETATM 90 O35 UNL 1 -8.443 -4.358 2.513 1.00 0.00 O HETATM 91 C56 UNL 1 -6.578 0.235 1.800 1.00 0.00 C HETATM 92 O36 UNL 1 -5.671 0.778 2.557 1.00 0.00 O HETATM 93 O37 UNL 1 -6.943 0.567 0.568 1.00 0.00 O HETATM 94 C57 UNL 1 -6.541 1.037 -0.644 1.00 0.00 C HETATM 95 C58 UNL 1 -7.568 0.531 -1.659 1.00 0.00 C HETATM 96 O38 UNL 1 -7.338 1.015 -2.937 1.00 0.00 O HETATM 97 C59 UNL 1 -8.975 0.708 -1.310 1.00 0.00 C HETATM 98 C60 UNL 1 -9.949 -0.043 -1.990 1.00 0.00 C HETATM 99 O39 UNL 1 -9.544 -0.893 -3.005 1.00 0.00 O HETATM 100 C61 UNL 1 -11.274 0.078 -1.647 1.00 0.00 C HETATM 101 C62 UNL 1 -11.677 0.944 -0.626 1.00 0.00 C HETATM 102 O40 UNL 1 -13.039 0.999 -0.343 1.00 0.00 O HETATM 103 C63 UNL 1 -10.766 1.679 0.041 1.00 0.00 C HETATM 104 C64 UNL 1 -9.408 1.560 -0.306 1.00 0.00 C HETATM 105 O41 UNL 1 -8.576 2.361 0.434 1.00 0.00 O HETATM 106 C65 UNL 1 -8.917 3.652 0.851 1.00 0.00 C HETATM 107 C66 UNL 1 -8.259 3.953 2.166 1.00 0.00 C HETATM 108 C67 UNL 1 -8.885 4.416 3.265 1.00 0.00 C HETATM 109 C68 UNL 1 -8.223 4.703 4.440 1.00 0.00 C HETATM 110 C69 UNL 1 -6.860 4.522 4.549 1.00 0.00 C HETATM 111 O42 UNL 1 -6.178 4.803 5.713 1.00 0.00 O HETATM 112 C70 UNL 1 -6.226 4.039 3.400 1.00 0.00 C HETATM 113 O43 UNL 1 -4.834 3.838 3.466 1.00 0.00 O HETATM 114 C71 UNL 1 -6.875 3.762 2.256 1.00 0.00 C HETATM 115 C72 UNL 1 -10.363 3.895 0.882 1.00 0.00 C HETATM 116 O44 UNL 1 -10.738 4.318 -0.438 1.00 0.00 O HETATM 117 C73 UNL 1 -11.157 2.609 1.129 1.00 0.00 C HETATM 118 C74 UNL 1 -3.524 2.172 -1.720 1.00 0.00 C HETATM 119 O45 UNL 1 -4.182 3.314 -1.999 1.00 0.00 O HETATM 120 C75 UNL 1 -2.351 2.096 -2.748 1.00 0.00 C HETATM 121 O46 UNL 1 -2.517 1.202 -3.742 1.00 0.00 O HETATM 122 C76 UNL 1 -3.376 0.686 -4.657 1.00 0.00 C HETATM 123 O47 UNL 1 -3.965 1.450 -5.571 1.00 0.00 O HETATM 124 C77 UNL 1 -3.742 -0.747 -4.738 1.00 0.00 C HETATM 125 C78 UNL 1 -5.008 -0.996 -5.235 1.00 0.00 C HETATM 126 C79 UNL 1 -5.390 -2.324 -5.415 1.00 0.00 C HETATM 127 O48 UNL 1 -6.654 -2.582 -5.917 1.00 0.00 O HETATM 128 C80 UNL 1 -4.559 -3.377 -5.115 1.00 0.00 C HETATM 129 O49 UNL 1 -5.020 -4.681 -5.328 1.00 0.00 O HETATM 130 C81 UNL 1 -3.291 -3.140 -4.611 1.00 0.00 C HETATM 131 O50 UNL 1 -2.541 -4.250 -4.340 1.00 0.00 O HETATM 132 C82 UNL 1 -2.890 -1.816 -4.427 1.00 0.00 C HETATM 133 C83 UNL 1 2.532 0.335 -0.001 1.00 0.00 C HETATM 134 H1 UNL 1 6.387 2.799 1.524 1.00 0.00 H HETATM 135 H2 UNL 1 7.475 3.256 3.690 1.00 0.00 H HETATM 136 H3 UNL 1 5.620 2.747 4.639 1.00 0.00 H HETATM 137 H4 UNL 1 9.685 2.626 3.471 1.00 0.00 H HETATM 138 H5 UNL 1 10.645 0.772 4.546 1.00 0.00 H HETATM 139 H6 UNL 1 9.948 -0.463 3.522 1.00 0.00 H HETATM 140 H7 UNL 1 13.135 3.482 3.696 1.00 0.00 H HETATM 141 H8 UNL 1 13.430 5.758 3.989 1.00 0.00 H HETATM 142 H9 UNL 1 13.219 6.679 -0.664 1.00 0.00 H HETATM 143 H10 UNL 1 12.930 5.124 -1.854 1.00 0.00 H HETATM 144 H11 UNL 1 11.189 -1.029 -2.051 1.00 0.00 H HETATM 145 H12 UNL 1 12.259 -1.694 -4.116 1.00 0.00 H HETATM 146 H13 UNL 1 15.416 1.767 -3.743 1.00 0.00 H HETATM 147 H14 UNL 1 15.386 3.062 -2.207 1.00 0.00 H HETATM 148 H15 UNL 1 8.967 2.910 1.410 1.00 0.00 H HETATM 149 H16 UNL 1 7.417 1.304 0.292 1.00 0.00 H HETATM 150 H17 UNL 1 7.932 -2.407 3.176 1.00 0.00 H HETATM 151 H18 UNL 1 7.643 -5.905 4.121 1.00 0.00 H HETATM 152 H19 UNL 1 6.315 -7.258 1.425 1.00 0.00 H HETATM 153 H20 UNL 1 5.720 -6.560 -0.291 1.00 0.00 H HETATM 154 H21 UNL 1 6.250 -3.002 -0.664 1.00 0.00 H HETATM 155 H22 UNL 1 4.036 -1.126 2.605 1.00 0.00 H HETATM 156 H23 UNL 1 2.853 -3.156 3.095 1.00 0.00 H HETATM 157 H24 UNL 1 0.364 -3.391 0.920 1.00 0.00 H HETATM 158 H25 UNL 1 3.048 -0.955 -2.352 1.00 0.00 H HETATM 159 H26 UNL 1 2.722 -2.516 -5.071 1.00 0.00 H HETATM 160 H27 UNL 1 -0.187 -3.298 -6.534 1.00 0.00 H HETATM 161 H28 UNL 1 -4.758 1.017 -2.854 1.00 0.00 H HETATM 162 H29 UNL 1 -5.692 -0.540 -1.617 1.00 0.00 H HETATM 163 H30 UNL 1 -5.010 -3.421 -1.722 1.00 0.00 H HETATM 164 H31 UNL 1 -7.712 -5.349 -3.247 1.00 0.00 H HETATM 165 H32 UNL 1 -10.180 -4.798 -1.041 1.00 0.00 H HETATM 166 H33 UNL 1 -10.410 -3.748 0.590 1.00 0.00 H HETATM 167 H34 UNL 1 -7.221 0.317 4.342 1.00 0.00 H HETATM 168 H35 UNL 1 -8.671 -1.839 6.746 1.00 0.00 H HETATM 169 H36 UNL 1 -9.116 -3.581 5.979 1.00 0.00 H HETATM 170 H37 UNL 1 -8.847 -5.051 3.103 1.00 0.00 H HETATM 171 H38 UNL 1 -6.562 2.107 -0.670 1.00 0.00 H HETATM 172 H39 UNL 1 -7.381 -0.599 -1.775 1.00 0.00 H HETATM 173 H40 UNL 1 -7.219 2.016 -2.842 1.00 0.00 H HETATM 174 H41 UNL 1 -8.599 -0.957 -3.265 1.00 0.00 H HETATM 175 H42 UNL 1 -12.003 -0.495 -2.172 1.00 0.00 H HETATM 176 H43 UNL 1 -13.714 0.422 -0.846 1.00 0.00 H HETATM 177 H44 UNL 1 -8.399 4.412 0.158 1.00 0.00 H HETATM 178 H45 UNL 1 -9.980 4.570 3.263 1.00 0.00 H HETATM 179 H46 UNL 1 -8.763 5.080 5.292 1.00 0.00 H HETATM 180 H47 UNL 1 -5.202 4.704 5.886 1.00 0.00 H HETATM 181 H48 UNL 1 -4.274 4.027 4.263 1.00 0.00 H HETATM 182 H49 UNL 1 -6.390 3.380 1.349 1.00 0.00 H HETATM 183 H50 UNL 1 -10.764 4.650 1.548 1.00 0.00 H HETATM 184 H51 UNL 1 -10.358 3.702 -1.120 1.00 0.00 H HETATM 185 H52 UNL 1 -12.233 2.895 0.935 1.00 0.00 H HETATM 186 H53 UNL 1 -11.030 2.197 2.128 1.00 0.00 H HETATM 187 H54 UNL 1 -3.010 2.288 -0.748 1.00 0.00 H HETATM 188 H55 UNL 1 -4.020 3.738 -2.870 1.00 0.00 H HETATM 189 H56 UNL 1 -1.449 1.716 -2.135 1.00 0.00 H HETATM 190 H57 UNL 1 -2.085 3.133 -2.931 1.00 0.00 H HETATM 191 H58 UNL 1 -5.731 -0.250 -5.498 1.00 0.00 H HETATM 192 H59 UNL 1 -6.964 -3.534 -6.051 1.00 0.00 H HETATM 193 H60 UNL 1 -4.456 -5.494 -5.133 1.00 0.00 H HETATM 194 H61 UNL 1 -1.646 -4.243 -3.917 1.00 0.00 H HETATM 195 H62 UNL 1 2.593 1.203 -0.638 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 48 CONECT 3 4 CONECT 4 5 35 134 CONECT 5 6 7 135 CONECT 6 136 CONECT 7 8 CONECT 8 9 34 137 CONECT 9 10 138 139 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 14 21 CONECT 14 15 140 CONECT 15 16 17 17 CONECT 16 141 CONECT 17 18 19 CONECT 18 142 CONECT 19 20 21 21 CONECT 20 143 CONECT 21 22 CONECT 22 23 23 29 CONECT 23 24 31 CONECT 24 25 25 144 CONECT 25 26 27 CONECT 26 145 CONECT 27 28 29 29 CONECT 28 146 CONECT 29 30 CONECT 30 147 CONECT 31 32 32 33 CONECT 33 34 CONECT 34 35 148 CONECT 35 36 149 CONECT 36 37 CONECT 37 38 38 39 CONECT 39 40 40 47 CONECT 40 41 150 CONECT 41 42 43 43 CONECT 42 151 CONECT 43 44 45 CONECT 44 152 CONECT 45 46 47 47 CONECT 46 153 CONECT 47 154 CONECT 48 49 49 133 CONECT 49 50 155 CONECT 50 51 52 52 CONECT 51 156 CONECT 52 53 54 CONECT 53 157 CONECT 54 55 133 133 CONECT 55 56 CONECT 56 57 57 64 CONECT 57 58 59 CONECT 58 158 CONECT 59 60 61 61 CONECT 60 159 CONECT 61 62 63 CONECT 62 160 CONECT 63 64 64 132 CONECT 64 65 CONECT 65 66 66 67 CONECT 67 68 CONECT 68 69 118 161 CONECT 69 70 94 162 CONECT 70 71 CONECT 71 72 72 73 CONECT 73 74 74 81 CONECT 74 75 163 CONECT 75 76 77 77 CONECT 76 164 CONECT 77 78 79 CONECT 78 165 CONECT 79 80 81 81 CONECT 80 166 CONECT 81 82 CONECT 82 83 83 89 CONECT 83 84 91 CONECT 84 85 85 167 CONECT 85 86 87 CONECT 86 168 CONECT 87 88 89 89 CONECT 88 169 CONECT 89 90 CONECT 90 170 CONECT 91 92 92 93 CONECT 93 94 CONECT 94 95 171 CONECT 95 96 97 172 CONECT 96 173 CONECT 97 98 98 104 CONECT 98 99 100 CONECT 99 174 CONECT 100 101 101 175 CONECT 101 102 103 CONECT 102 176 CONECT 103 104 104 117 CONECT 104 105 CONECT 105 106 CONECT 106 107 115 177 CONECT 107 108 108 114 CONECT 108 109 178 CONECT 109 110 110 179 CONECT 110 111 112 CONECT 111 180 CONECT 112 113 114 114 CONECT 113 181 CONECT 114 182 CONECT 115 116 117 183 CONECT 116 184 CONECT 117 185 186 CONECT 118 119 120 187 CONECT 119 188 CONECT 120 121 189 190 CONECT 121 122 CONECT 122 123 123 124 CONECT 124 125 125 132 CONECT 125 126 191 CONECT 126 127 128 128 CONECT 127 192 CONECT 128 129 130 CONECT 129 193 CONECT 130 131 132 132 CONECT 131 194 CONECT 133 195 END SMILES for HMDB0039629 (Camellianin D)OC(C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=C(C(O)=C(O)C(O)=C2OC2=C(O)C(O)=CC(=C2)C(=O)OC2C(O)OC3COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)OC3C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O)C1=C2OC(C(O)CC2=C(O)C=C1O)C1=CC=C(O)C(O)=C1 INCHI for HMDB0039629 (Camellianin D)InChI=1S/C83H62O50/c84-26-2-1-17(3-28(26)86)66-38(96)8-20-27(85)14-29(87)47(67(20)127-66)63(111)71-72(132-81(120)25-13-37(95)55(103)60(108)45(25)44-24(80(119)130-71)12-36(94)54(102)59(44)107)68-39(97)15-123-77(116)22-10-34(92)56(104)61(109)46(22)48-49(82(121)128-68)70(65(113)64(112)62(48)110)125-40-7-19(6-32(90)51(40)99)76(115)133-74-73(131-75(114)18-4-30(88)50(98)31(89)5-18)69-41(126-83(74)122)16-124-78(117)21-9-33(91)52(100)57(105)42(21)43-23(79(118)129-69)11-35(93)53(101)58(43)106/h1-7,9-14,38-39,41,63,66,68-69,71-74,83-113,122H,8,15-16H2 3D Structure for HMDB0039629 (Camellianin D) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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),2,4,6,20,22-hexaen-12-yl 3-{[10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2(7),3,5,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2(7),3,5,15,17-hexaen-6-yl]oxy}-4,5-dihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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),2,4,6,20,22-hexaen-12-yl 3-{[10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2(7),3,5,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2(7),3,5,15,17-hexaen-6-yl]oxy}-4,5-dihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC(C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=C(C(O)=C(O)C(O)=C2OC2=C(O)C(O)=CC(=C2)C(=O)OC2C(O)OC3COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)OC3C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O)C1=C2OC(C(O)CC2=C(O)C=C1O)C1=CC=C(O)C(O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C83H62O50/c84-26-2-1-17(3-28(26)86)66-38(96)8-20-27(85)14-29(87)47(67(20)127-66)63(111)71-72(132-81(120)25-13-37(95)55(103)60(108)45(25)44-24(80(119)130-71)12-36(94)54(102)59(44)107)68-39(97)15-123-77(116)22-10-34(92)56(104)61(109)46(22)48-49(82(121)128-68)70(65(113)64(112)62(48)110)125-40-7-19(6-32(90)51(40)99)76(115)133-74-73(131-75(114)18-4-30(88)50(98)31(89)5-18)69-41(126-83(74)122)16-124-78(117)21-9-33(91)52(100)57(105)42(21)43-23(79(118)129-69)11-35(93)53(101)58(43)106/h1-7,9-14,38-39,41,63,66,68-69,71-74,83-113,122H,8,15-16H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YSIQEPGHPZCYPD-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 |
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| Substituents |
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| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB019257 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752696 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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