Showing metabocard for Cinnamtannin III (HMDB0037658)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:54:33 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0037658 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cinnamtannin III | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cinnamtannin III belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Thus, cinnamtannin III is considered to be a flavonoid. Cinnamtannin III has been detected, but not quantified in, chinese cinnamons (Cinnamomum aromaticum) and herbs and spices. This could make cinnamtannin III a potential biomarker for the consumption of these foods. Cinnamtannin III is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Cinnamtannin III. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0037658 (Cinnamtannin III)
Mrv0541 02241219322D
126143 0 0 0 0 999 V2000
-0.9466 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3756 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3756 -4.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 -4.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2322 -4.5045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4823 -4.0920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4823 -3.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2322 -2.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 -2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 -2.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -5.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 -4.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3402 -3.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0238 -18.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3093 -19.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4527 -19.0504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0037658 (Cinnamtannin III)HMDB0037658
RDKit 3D
Cinnamtannin III
200217 0 0 0 0 0 0 0 0999 V2000
10.8939 2.5668 -5.9532 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3213 2.5619 -4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3348 1.6015 -4.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8004 1.6348 -3.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8246 0.6522 -2.9169 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1466 2.4997 -2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1273 3.4506 -2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6629 3.4318 -3.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5328 4.3311 -1.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4739 4.0010 -0.0979 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7362 3.1863 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8762 1.9475 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1016 1.3227 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0928 1.8435 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2738 1.1499 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9471 3.1643 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9311 3.7005 2.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7490 3.8015 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1772 3.2727 0.2503 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6092 2.4990 1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5545 2.4684 -0.7335 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1419 2.0605 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2805 2.7597 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6290 3.9883 -1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1432 2.1066 -2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8469 0.8326 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 0.1900 -2.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6760 0.1284 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7915 0.7753 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5996 0.1715 0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4098 -1.1188 0.9623 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7934 -1.7359 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4177 -2.3960 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7757 -2.7689 1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4778 -2.4944 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8174 -2.8854 0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8263 -1.8235 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3195 -1.9090 0.3678 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9613 -3.0479 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4385 -1.3000 -0.6511 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0079 -1.6278 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5298 -2.6275 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 -3.3097 -2.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2045 -2.9309 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 -2.2422 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 -2.5371 -0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 -1.2478 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0711 -0.9553 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5081 0.0311 1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6936 0.0463 2.3458 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9442 -1.2384 2.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0460 -2.2486 3.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5171 -3.4419 3.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8341 -3.7221 3.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2509 -4.9577 4.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7961 -2.6846 3.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0679 -3.0249 4.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 -1.5143 3.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3534 0.4232 1.8456 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4677 0.8378 2.8781 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 -0.5020 0.9009 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3918 -0.0756 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2787 0.7136 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 1.2553 -1.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3749 0.9496 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6394 0.4854 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6789 0.7666 -2.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7881 -0.2934 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -0.5395 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8305 -1.2948 1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0911 -1.7682 1.9427 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7479 -2.9359 2.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 -3.6240 2.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1130 -4.6725 3.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8755 -5.0360 4.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4607 -6.0598 5.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0453 -4.3765 4.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7693 -4.7778 5.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4818 -3.3327 3.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1126 -1.9294 0.9162 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0102 -3.1914 0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1369 -0.8068 -0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0944 0.2917 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5143 1.4716 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2726 1.5343 1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0037658 (Cinnamtannin III)
Mrv0541 02241219322D
126143 0 0 0 0 999 V2000
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29 30 1 0 0 0 0
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22 30 1 0 0 0 0
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106114 1 0 0 0 0
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116120 2 0 0 0 0
107121 1 0 0 0 0
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119125 1 0 0 0 0
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69 86 1 1 0 0 0
91126 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0037658
> <DATABASE_NAME>
hmdb
> <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=C([C@@H]9[C@@H](O)[C@H](OC%10=C([C@@H]%11[C@@H](O)[C@H](OC%12=CC(O)=CC(O)=C%11%12)C%11=CC=C(O)C(O)=C%11)C(O)=CC(O)=C9%10)C9=CC=C(O)C(O)=C9)C(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1
> <INCHI_KEY>
UUOWTYGESRVWCF-WKWFDMPLSA-N
> <FORMULA>
C90H74O36
> <MOLECULAR_WEIGHT>
1731.529
> <EXACT_MASS>
1730.39597876
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
174.4302318403196
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
30
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <ALOGPS_LOGP>
4.68
> <JCHEM_LOGP>
8.398297007
> <ALOGPS_LOGS>
-3.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
18
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.955136281792809
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.581129036234547
> <JCHEM_PKA_STRONGEST_BASIC>
-5.2146223756239864
> <JCHEM_POLAR_SURFACE_AREA>
662.2800000000003
> <JCHEM_REFRACTIVITY>
436.5411999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0037658 (Cinnamtannin III)HMDB0037658
RDKit 3D
Cinnamtannin III
200217 0 0 0 0 0 0 0 0999 V2000
10.8939 2.5668 -5.9532 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3213 2.5619 -4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3348 1.6015 -4.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8004 1.6348 -3.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8246 0.6522 -2.9169 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1466 2.4997 -2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1273 3.4506 -2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6629 3.4318 -3.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5328 4.3311 -1.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4739 4.0010 -0.0979 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7362 3.1863 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8762 1.9475 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1016 1.3227 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0928 1.8435 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2738 1.1499 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9471 3.1643 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9311 3.7005 2.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7490 3.8015 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1772 3.2727 0.2503 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6092 2.4990 1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5545 2.4684 -0.7335 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1419 2.0605 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2805 2.7597 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6290 3.9883 -1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1432 2.1066 -2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8469 0.8326 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 0.1900 -2.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6760 0.1284 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7915 0.7753 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5996 0.1715 0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4098 -1.1188 0.9623 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7934 -1.7359 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4177 -2.3960 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7757 -2.7689 1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4778 -2.4944 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8174 -2.8854 0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8263 -1.8235 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4421 -1.5017 -1.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4944 -1.4634 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3195 -1.9090 0.3678 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9613 -3.0479 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4385 -1.3000 -0.6511 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0079 -1.6278 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5298 -2.6275 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 -3.3097 -2.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2045 -2.9309 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 -2.2422 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 -2.5371 -0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 -1.2478 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0711 -0.9553 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5081 0.0311 1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6936 0.0463 2.3458 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9442 -1.2384 2.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0460 -2.2486 3.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5171 -3.4419 3.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8341 -3.7221 3.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2509 -4.9577 4.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7961 -2.6846 3.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0679 -3.0249 4.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 -1.5143 3.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3534 0.4232 1.8456 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4677 0.8378 2.8781 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 -0.5020 0.9009 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3918 -0.0756 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2787 0.7136 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 1.2553 -1.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3749 0.9496 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6394 0.4854 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6789 0.7666 -2.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7881 -0.2934 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -0.5395 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8305 -1.2948 1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0911 -1.7682 1.9427 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7479 -2.9359 2.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 -3.6240 2.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1130 -4.6725 3.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8755 -5.0360 4.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4607 -6.0598 5.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0453 -4.3765 4.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7693 -4.7778 5.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4818 -3.3327 3.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1126 -1.9294 0.9162 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0102 -3.1914 0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1369 -0.8068 -0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0944 0.2917 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5143 1.4716 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2726 1.5343 1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3715 2.5592 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6968 2.5328 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5105 3.6281 0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2470 1.3894 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4178 0.2493 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9882 -0.8757 -0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2693 -0.8730 -1.1319 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3611 -1.7544 -2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9568 -3.0795 -2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9802 -3.8965 -3.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3955 -3.4584 -4.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3928 -4.3280 -5.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7978 -2.1298 -4.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1861 -1.6658 -5.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7768 -1.2891 -3.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8055 0.4923 -1.3926 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0007 1.1620 -2.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6752 1.3176 -0.1312 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5012 0.8829 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9207 0.4123 2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5905 0.4378 2.3446 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7957 -0.0548 3.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1610 -0.0898 3.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9863 -0.5971 3.9852 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6841 0.3902 1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8807 0.8857 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5121 1.3345 -0.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8268 1.9177 -0.2917 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6912 3.2493 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1266 4.4227 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9775 5.6298 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3595 5.7093 -2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1847 6.8926 -2.7829 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8947 4.5629 -2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2806 4.6387 -3.9722 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0565 3.3440 -2.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3595 1.8969 1.0934 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6801 2.7422 1.9394 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1470 0.4829 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7179 2.0153 -6.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0617 0.8755 -5.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5325 -0.0356 -3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4323 4.1889 -3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5994 4.9234 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1798 1.4545 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2417 0.3075 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4256 0.2159 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8487 3.2402 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5746 4.7764 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5363 4.0378 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8133 2.3391 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0306 1.3765 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6571 4.2623 -3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 2.5920 -2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 0.6285 -2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2593 -1.0750 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9368 -2.6351 2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2537 -3.3083 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2446 -2.5880 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3595 -1.6797 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0236 -0.9471 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7050 -2.3694 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1511 -2.8724 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8202 -1.8010 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1408 -4.0379 -2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 -3.7708 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4931 -3.2184 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0918 0.8456 2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0149 -2.0646 3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 -4.2547 3.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5671 -5.6693 4.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8633 -2.4149 3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0633 -0.7401 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5227 1.4047 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3582 1.1603 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2367 -1.3843 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0025 1.8739 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 1.5748 -2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5794 0.2958 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3424 -0.9672 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9521 -3.3803 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2079 -5.2405 2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6614 -6.6229 4.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4232 -2.8370 4.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1312 -1.9374 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3314 -3.2146 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9314 -1.3582 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6394 -3.4669 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6468 -4.9585 -3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1571 -5.2826 -5.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1710 -2.2964 -6.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1370 -0.2660 -3.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8254 0.4730 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2920 1.6766 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0385 2.3534 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0538 0.1209 3.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3585 -0.4021 4.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4866 -1.0196 4.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4564 1.2986 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6433 4.3460 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3302 6.5246 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7530 6.9227 -3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9935 3.7962 -4.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6633 2.4430 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4409 2.0794 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8267 3.0947 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7125 0.4915 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5310 -0.2367 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 1 0
16 18 2 0
10 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 2 0
31 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
44 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 2 0
50 51 1 0
51 52 1 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
52 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
65 67 1 0
67 68 2 0
68 69 1 0
68 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
75 76 1 0
76 77 2 0
77 78 1 0
77 79 1 0
79 80 1 0
79 81 2 0
73 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 2 0
86 87 1 0
86 88 1 0
88 89 2 0
89 90 1 0
89 91 1 0
91 92 2 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 2 0
96 97 1 0
97 98 2 0
98 99 1 0
98100 1 0
100101 1 0
100102 2 0
94103 1 0
103104 1 0
103105 1 0
105106 1 0
106107 2 0
107108 1 0
107109 1 0
109110 2 0
110111 1 0
110112 1 0
112113 2 0
113114 1 0
114115 1 0
115116 1 0
116117 2 0
117118 1 0
118119 2 0
119120 1 0
119121 1 0
121122 1 0
121123 2 0
115124 1 0
124125 1 0
124126 1 0
8 2 1 0
18 11 1 0
29 22 1 0
39 32 1 0
50 43 1 0
60 53 1 0
71 64 1 0
81 74 1 0
92 85 1 0
102 95 1 0
113106 1 0
123116 1 0
21 6 1 0
42 28 1 0
63 49 1 0
84 70 1 0
105 91 1 0
126112 1 0
1127 1 0
3128 1 0
5129 1 0
8130 1 0
10131 1 1
12132 1 0
13133 1 0
15134 1 0
17135 1 0
18136 1 0
19137 1 1
20138 1 0
21139 1 1
24140 1 0
25141 1 0
27142 1 0
31143 1 1
33144 1 0
34145 1 0
36146 1 0
38147 1 0
39148 1 0
40149 1 1
41150 1 0
42151 1 6
45152 1 0
46153 1 0
48154 1 0
52155 1 1
54156 1 0
55157 1 0
57158 1 0
59159 1 0
60160 1 0
61161 1 6
62162 1 0
63163 1 1
66164 1 0
67165 1 0
69166 1 0
73167 1 1
75168 1 0
76169 1 0
78170 1 0
80171 1 0
81172 1 0
82173 1 1
83174 1 0
84175 1 6
87176 1 0
88177 1 0
90178 1 0
94179 1 1
96180 1 0
97181 1 0
99182 1 0
101183 1 0
102184 1 0
103185 1 6
104186 1 0
105187 1 6
108188 1 0
109189 1 0
111190 1 0
115191 1 6
117192 1 0
118193 1 0
120194 1 0
122195 1 0
123196 1 0
124197 1 6
125198 1 0
126199 1 0
126200 1 0
M END
PDB for HMDB0037658 (Cinnamtannin III)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -1.767 -6.098 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.101 -5.328 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.434 -6.098 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.434 -7.638 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.101 -8.408 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.767 -7.638 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.433 -8.408 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.900 -7.638 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.900 -6.098 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.433 -5.328 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 2.234 -5.328 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.568 -3.018 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.234 -3.788 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.568 -6.098 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.901 -5.328 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.901 -3.788 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.768 -5.328 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -3.101 -9.948 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 2.234 -8.408 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 6.235 -3.018 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 6.235 -6.098 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 0.857 -11.733 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.810 -11.733 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.810 -13.273 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.477 -14.043 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.857 -13.273 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.191 -14.043 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 3.524 -13.273 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.524 -11.733 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 2.191 -10.963 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 4.858 -10.963 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.192 -8.653 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.858 -9.423 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.192 -11.733 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.525 -10.963 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 7.525 -9.423 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.144 -10.963 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -0.477 -15.583 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 4.858 -14.043 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 8.859 -8.653 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 8.859 -11.733 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.477 -10.963 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 3.450 -17.276 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 2.116 -16.506 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.783 -17.276 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.783 -18.816 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.116 -19.586 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 3.450 -18.816 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.784 -19.586 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.117 -18.816 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 6.117 -17.276 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 4.784 -16.506 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 7.451 -16.506 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 8.785 -14.196 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 7.451 -14.966 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 8.785 -17.276 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 10.118 -16.506 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 10.118 -14.966 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.551 -16.506 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 2.116 -21.126 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 7.451 -19.586 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 11.452 -14.196 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 11.452 -17.276 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 6.074 -22.911 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 3.407 -22.911 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 3.407 -24.451 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 4.741 -25.221 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 6.074 -24.451 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 7.408 -25.221 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 8.742 -24.451 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 8.742 -22.911 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 7.408 -22.141 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 10.075 -22.141 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 11.409 -19.831 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 10.075 -20.601 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 11.409 -22.911 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 12.743 -22.141 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 12.743 -20.601 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 2.073 -22.141 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 4.741 -26.761 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 10.075 -25.221 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 14.076 -19.831 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 14.076 -22.911 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 4.741 -22.141 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 8.620 -28.386 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 7.286 -27.616 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 5.953 -28.386 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 5.953 -29.926 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 7.286 -30.696 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 8.620 -29.926 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 9.954 -30.696 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 11.287 -29.926 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 11.287 -28.386 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 9.954 -27.616 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 12.621 -27.616 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 13.955 -25.306 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 12.621 -26.076 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 13.955 -28.386 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 15.288 -27.616 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 15.288 -26.076 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 4.619 -27.616 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 7.286 -32.236 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 12.621 -30.696 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 16.622 -25.306 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 16.622 -28.386 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 11.244 -34.021 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 8.577 -34.021 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 8.577 -35.561 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 9.911 -36.331 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 11.244 -35.561 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 12.578 -36.331 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 13.912 -35.561 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 13.912 -34.021 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 12.578 -33.251 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 15.245 -33.251 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 16.579 -30.941 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 15.245 -31.711 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 16.579 -34.021 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 17.913 -33.251 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 17.913 -31.711 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 7.243 -33.251 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 9.911 -37.871 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 15.245 -36.331 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 19.246 -30.941 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 19.246 -34.021 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 9.911 -33.251 0.000 0.00 0.00 C+0 CONECT 1 2 6 10 CONECT 2 1 3 CONECT 3 2 4 17 CONECT 4 3 5 CONECT 5 4 6 18 CONECT 6 5 1 7 CONECT 7 8 6 42 CONECT 8 7 9 19 CONECT 9 8 10 11 CONECT 10 9 1 CONECT 11 9 13 14 CONECT 12 13 16 CONECT 13 11 12 CONECT 14 11 15 CONECT 15 14 16 21 CONECT 16 15 12 20 CONECT 17 3 CONECT 18 5 CONECT 19 8 CONECT 20 16 CONECT 21 15 CONECT 22 42 26 30 CONECT 23 42 24 37 CONECT 24 23 25 CONECT 25 24 26 38 CONECT 26 25 22 27 CONECT 27 28 26 44 CONECT 28 27 29 39 CONECT 29 28 30 31 CONECT 30 29 22 CONECT 31 29 33 34 CONECT 32 33 36 CONECT 33 31 32 CONECT 34 31 35 CONECT 35 34 36 41 CONECT 36 35 32 40 CONECT 37 23 CONECT 38 25 CONECT 39 28 CONECT 40 36 CONECT 41 35 CONECT 42 22 23 7 CONECT 43 44 48 52 CONECT 44 43 45 27 CONECT 45 44 46 59 CONECT 46 45 47 CONECT 47 46 48 60 CONECT 48 47 43 49 CONECT 49 50 48 84 CONECT 50 49 51 61 CONECT 51 50 52 53 CONECT 52 51 43 CONECT 53 51 55 56 CONECT 54 55 58 CONECT 55 53 54 CONECT 56 53 57 CONECT 57 56 58 63 CONECT 58 57 54 62 CONECT 59 45 CONECT 60 47 CONECT 61 50 CONECT 62 58 CONECT 63 57 CONECT 64 84 68 72 CONECT 65 84 66 79 CONECT 66 65 67 CONECT 67 66 68 80 CONECT 68 67 64 69 CONECT 69 70 68 86 CONECT 70 69 71 81 CONECT 71 70 72 73 CONECT 72 71 64 CONECT 73 71 75 76 CONECT 74 75 78 CONECT 75 73 74 CONECT 76 73 77 CONECT 77 76 78 83 CONECT 78 77 74 82 CONECT 79 65 CONECT 80 67 CONECT 81 70 CONECT 82 78 CONECT 83 77 CONECT 84 64 65 49 CONECT 85 86 90 94 CONECT 86 85 87 69 CONECT 87 86 88 101 CONECT 88 87 89 CONECT 89 88 90 102 CONECT 90 89 85 91 CONECT 91 92 90 126 CONECT 92 91 93 103 CONECT 93 92 94 95 CONECT 94 93 85 CONECT 95 93 97 98 CONECT 96 97 100 CONECT 97 95 96 CONECT 98 95 99 CONECT 99 98 100 105 CONECT 100 99 96 104 CONECT 101 87 CONECT 102 89 CONECT 103 92 CONECT 104 100 CONECT 105 99 CONECT 106 126 110 114 CONECT 107 126 108 121 CONECT 108 107 109 CONECT 109 108 110 122 CONECT 110 109 106 111 CONECT 111 112 110 CONECT 112 111 113 123 CONECT 113 112 114 115 CONECT 114 113 106 CONECT 115 113 117 118 CONECT 116 117 120 CONECT 117 115 116 CONECT 118 115 119 CONECT 119 118 120 125 CONECT 120 119 116 124 CONECT 121 107 CONECT 122 109 CONECT 123 112 CONECT 124 120 CONECT 125 119 CONECT 126 106 107 91 MASTER 0 0 0 0 0 0 0 0 126 0 286 0 END 3D PDB for HMDB0037658 (Cinnamtannin III)COMPND HMDB0037658 HETATM 1 O1 UNL 1 10.894 2.567 -5.953 1.00 0.00 O HETATM 2 C1 UNL 1 10.321 2.562 -4.696 1.00 0.00 C HETATM 3 C2 UNL 1 9.335 1.602 -4.419 1.00 0.00 C HETATM 4 C3 UNL 1 8.800 1.635 -3.132 1.00 0.00 C HETATM 5 O2 UNL 1 7.825 0.652 -2.917 1.00 0.00 O HETATM 6 C4 UNL 1 9.147 2.500 -2.150 1.00 0.00 C HETATM 7 C5 UNL 1 10.127 3.451 -2.423 1.00 0.00 C HETATM 8 C6 UNL 1 10.663 3.432 -3.699 1.00 0.00 C HETATM 9 O3 UNL 1 10.533 4.331 -1.454 1.00 0.00 O HETATM 10 C7 UNL 1 10.474 4.001 -0.098 1.00 0.00 C HETATM 11 C8 UNL 1 11.736 3.186 0.195 1.00 0.00 C HETATM 12 C9 UNL 1 11.876 1.948 -0.328 1.00 0.00 C HETATM 13 C10 UNL 1 13.102 1.323 -0.021 1.00 0.00 C HETATM 14 C11 UNL 1 14.093 1.844 0.716 1.00 0.00 C HETATM 15 O4 UNL 1 15.274 1.150 0.974 1.00 0.00 O HETATM 16 C12 UNL 1 13.947 3.164 1.273 1.00 0.00 C HETATM 17 O5 UNL 1 14.931 3.700 2.008 1.00 0.00 O HETATM 18 C13 UNL 1 12.749 3.802 0.990 1.00 0.00 C HETATM 19 C14 UNL 1 9.177 3.273 0.250 1.00 0.00 C HETATM 20 O6 UNL 1 9.609 2.499 1.403 1.00 0.00 O HETATM 21 C15 UNL 1 8.555 2.468 -0.733 1.00 0.00 C HETATM 22 C16 UNL 1 7.142 2.061 -0.824 1.00 0.00 C HETATM 23 C17 UNL 1 6.281 2.760 -1.712 1.00 0.00 C HETATM 24 O7 UNL 1 6.629 3.988 -1.976 1.00 0.00 O HETATM 25 C18 UNL 1 5.143 2.107 -2.167 1.00 0.00 C HETATM 26 C19 UNL 1 4.847 0.833 -1.774 1.00 0.00 C HETATM 27 O8 UNL 1 3.727 0.190 -2.258 1.00 0.00 O HETATM 28 C20 UNL 1 5.676 0.128 -0.876 1.00 0.00 C HETATM 29 C21 UNL 1 6.791 0.775 -0.423 1.00 0.00 C HETATM 30 O9 UNL 1 7.600 0.171 0.480 1.00 0.00 O HETATM 31 C22 UNL 1 7.410 -1.119 0.962 1.00 0.00 C HETATM 32 C23 UNL 1 8.793 -1.736 0.789 1.00 0.00 C HETATM 33 C24 UNL 1 9.418 -2.396 1.801 1.00 0.00 C HETATM 34 C25 UNL 1 10.776 -2.769 1.635 1.00 0.00 C HETATM 35 C26 UNL 1 11.478 -2.494 0.509 1.00 0.00 C HETATM 36 O10 UNL 1 12.817 -2.885 0.359 1.00 0.00 O HETATM 37 C27 UNL 1 10.826 -1.824 -0.504 1.00 0.00 C HETATM 38 O11 UNL 1 11.442 -1.502 -1.684 1.00 0.00 O HETATM 39 C28 UNL 1 9.494 -1.463 -0.331 1.00 0.00 C HETATM 40 C29 UNL 1 6.320 -1.909 0.368 1.00 0.00 C HETATM 41 O12 UNL 1 6.961 -3.048 -0.256 1.00 0.00 O HETATM 42 C30 UNL 1 5.439 -1.300 -0.651 1.00 0.00 C HETATM 43 C31 UNL 1 4.008 -1.628 -0.597 1.00 0.00 C HETATM 44 C32 UNL 1 3.530 -2.627 -1.471 1.00 0.00 C HETATM 45 O13 UNL 1 4.461 -3.310 -2.243 1.00 0.00 O HETATM 46 C33 UNL 1 2.205 -2.931 -1.558 1.00 0.00 C HETATM 47 C34 UNL 1 1.290 -2.242 -0.781 1.00 0.00 C HETATM 48 O14 UNL 1 -0.058 -2.537 -0.860 1.00 0.00 O HETATM 49 C35 UNL 1 1.733 -1.248 0.093 1.00 0.00 C HETATM 50 C36 UNL 1 3.071 -0.955 0.181 1.00 0.00 C HETATM 51 O15 UNL 1 3.508 0.031 1.087 1.00 0.00 O HETATM 52 C37 UNL 1 2.694 0.046 2.346 1.00 0.00 C HETATM 53 C38 UNL 1 2.944 -1.238 2.942 1.00 0.00 C HETATM 54 C39 UNL 1 2.046 -2.249 3.171 1.00 0.00 C HETATM 55 C40 UNL 1 2.517 -3.442 3.640 1.00 0.00 C HETATM 56 C41 UNL 1 3.834 -3.722 3.913 1.00 0.00 C HETATM 57 O16 UNL 1 4.251 -4.958 4.345 1.00 0.00 O HETATM 58 C42 UNL 1 4.796 -2.685 3.712 1.00 0.00 C HETATM 59 O17 UNL 1 6.068 -3.025 4.018 1.00 0.00 O HETATM 60 C43 UNL 1 4.294 -1.514 3.233 1.00 0.00 C HETATM 61 C44 UNL 1 1.353 0.423 1.846 1.00 0.00 C HETATM 62 O18 UNL 1 0.468 0.838 2.878 1.00 0.00 O HETATM 63 C45 UNL 1 0.719 -0.502 0.901 1.00 0.00 C HETATM 64 C46 UNL 1 -0.392 -0.076 0.060 1.00 0.00 C HETATM 65 C47 UNL 1 -0.279 0.714 -1.085 1.00 0.00 C HETATM 66 O19 UNL 1 0.940 1.255 -1.446 1.00 0.00 O HETATM 67 C48 UNL 1 -1.375 0.950 -1.855 1.00 0.00 C HETATM 68 C49 UNL 1 -2.639 0.485 -1.599 1.00 0.00 C HETATM 69 O20 UNL 1 -3.679 0.767 -2.437 1.00 0.00 O HETATM 70 C50 UNL 1 -2.788 -0.293 -0.459 1.00 0.00 C HETATM 71 C51 UNL 1 -1.699 -0.539 0.307 1.00 0.00 C HETATM 72 O21 UNL 1 -1.830 -1.295 1.442 1.00 0.00 O HETATM 73 C52 UNL 1 -3.091 -1.768 1.943 1.00 0.00 C HETATM 74 C53 UNL 1 -2.748 -2.936 2.727 1.00 0.00 C HETATM 75 C54 UNL 1 -1.563 -3.624 2.429 1.00 0.00 C HETATM 76 C55 UNL 1 -1.113 -4.673 3.188 1.00 0.00 C HETATM 77 C56 UNL 1 -1.875 -5.036 4.277 1.00 0.00 C HETATM 78 O22 UNL 1 -1.461 -6.060 5.091 1.00 0.00 O HETATM 79 C57 UNL 1 -3.045 -4.377 4.583 1.00 0.00 C HETATM 80 O23 UNL 1 -3.769 -4.778 5.683 1.00 0.00 O HETATM 81 C58 UNL 1 -3.482 -3.333 3.808 1.00 0.00 C HETATM 82 C59 UNL 1 -4.113 -1.929 0.916 1.00 0.00 C HETATM 83 O24 UNL 1 -4.010 -3.191 0.262 1.00 0.00 O HETATM 84 C60 UNL 1 -4.137 -0.807 -0.101 1.00 0.00 C HETATM 85 C61 UNL 1 -5.094 0.292 0.192 1.00 0.00 C HETATM 86 C62 UNL 1 -4.514 1.472 0.726 1.00 0.00 C HETATM 87 O25 UNL 1 -3.273 1.534 1.031 1.00 0.00 O HETATM 88 C63 UNL 1 -5.372 2.559 0.940 1.00 0.00 C HETATM 89 C64 UNL 1 -6.697 2.533 0.679 1.00 0.00 C HETATM 90 O26 UNL 1 -7.510 3.628 0.909 1.00 0.00 O HETATM 91 C65 UNL 1 -7.247 1.389 0.168 1.00 0.00 C HETATM 92 C66 UNL 1 -6.418 0.249 -0.080 1.00 0.00 C HETATM 93 O27 UNL 1 -6.988 -0.876 -0.590 1.00 0.00 O HETATM 94 C67 UNL 1 -8.269 -0.873 -1.132 1.00 0.00 C HETATM 95 C68 UNL 1 -8.361 -1.754 -2.329 1.00 0.00 C HETATM 96 C69 UNL 1 -7.957 -3.079 -2.181 1.00 0.00 C HETATM 97 C70 UNL 1 -7.980 -3.896 -3.277 1.00 0.00 C HETATM 98 C71 UNL 1 -8.395 -3.458 -4.536 1.00 0.00 C HETATM 99 O28 UNL 1 -8.393 -4.328 -5.586 1.00 0.00 O HETATM 100 C72 UNL 1 -8.798 -2.130 -4.658 1.00 0.00 C HETATM 101 O29 UNL 1 -9.186 -1.666 -5.875 1.00 0.00 O HETATM 102 C73 UNL 1 -8.777 -1.289 -3.540 1.00 0.00 C HETATM 103 C74 UNL 1 -8.805 0.492 -1.393 1.00 0.00 C HETATM 104 O30 UNL 1 -8.001 1.162 -2.347 1.00 0.00 O HETATM 105 C75 UNL 1 -8.675 1.318 -0.131 1.00 0.00 C HETATM 106 C76 UNL 1 -9.501 0.883 1.000 1.00 0.00 C HETATM 107 C77 UNL 1 -8.921 0.412 2.181 1.00 0.00 C HETATM 108 O31 UNL 1 -7.590 0.438 2.345 1.00 0.00 O HETATM 109 C78 UNL 1 -9.796 -0.055 3.137 1.00 0.00 C HETATM 110 C79 UNL 1 -11.161 -0.090 3.021 1.00 0.00 C HETATM 111 O32 UNL 1 -11.986 -0.597 3.985 1.00 0.00 O HETATM 112 C80 UNL 1 -11.684 0.390 1.854 1.00 0.00 C HETATM 113 C81 UNL 1 -10.881 0.886 0.814 1.00 0.00 C HETATM 114 O33 UNL 1 -11.512 1.335 -0.323 1.00 0.00 O HETATM 115 C82 UNL 1 -12.827 1.918 -0.292 1.00 0.00 C HETATM 116 C83 UNL 1 -12.691 3.249 -0.866 1.00 0.00 C HETATM 117 C84 UNL 1 -13.127 4.423 -0.320 1.00 0.00 C HETATM 118 C85 UNL 1 -12.978 5.630 -0.893 1.00 0.00 C HETATM 119 C86 UNL 1 -12.360 5.709 -2.122 1.00 0.00 C HETATM 120 O34 UNL 1 -12.185 6.893 -2.783 1.00 0.00 O HETATM 121 C87 UNL 1 -11.895 4.563 -2.745 1.00 0.00 C HETATM 122 O35 UNL 1 -11.281 4.639 -3.972 1.00 0.00 O HETATM 123 C88 UNL 1 -12.056 3.344 -2.116 1.00 0.00 C HETATM 124 C89 UNL 1 -13.359 1.897 1.093 1.00 0.00 C HETATM 125 O36 UNL 1 -12.680 2.742 1.939 1.00 0.00 O HETATM 126 C90 UNL 1 -13.147 0.483 1.688 1.00 0.00 C HETATM 127 H1 UNL 1 11.718 2.015 -6.167 1.00 0.00 H HETATM 128 H2 UNL 1 9.062 0.876 -5.160 1.00 0.00 H HETATM 129 H3 UNL 1 7.533 -0.036 -3.544 1.00 0.00 H HETATM 130 H4 UNL 1 11.432 4.189 -3.890 1.00 0.00 H HETATM 131 H5 UNL 1 10.599 4.923 0.487 1.00 0.00 H HETATM 132 H6 UNL 1 11.180 1.454 -0.946 1.00 0.00 H HETATM 133 H7 UNL 1 13.242 0.308 -0.441 1.00 0.00 H HETATM 134 H8 UNL 1 15.426 0.216 0.577 1.00 0.00 H HETATM 135 H9 UNL 1 15.849 3.240 2.168 1.00 0.00 H HETATM 136 H10 UNL 1 12.575 4.776 1.411 1.00 0.00 H HETATM 137 H11 UNL 1 8.536 4.038 0.787 1.00 0.00 H HETATM 138 H12 UNL 1 8.813 2.339 1.980 1.00 0.00 H HETATM 139 H13 UNL 1 9.031 1.377 -0.470 1.00 0.00 H HETATM 140 H14 UNL 1 6.657 4.262 -3.110 1.00 0.00 H HETATM 141 H15 UNL 1 4.434 2.592 -2.829 1.00 0.00 H HETATM 142 H16 UNL 1 3.120 0.628 -2.901 1.00 0.00 H HETATM 143 H17 UNL 1 7.259 -1.075 2.082 1.00 0.00 H HETATM 144 H18 UNL 1 8.937 -2.635 2.741 1.00 0.00 H HETATM 145 H19 UNL 1 11.254 -3.308 2.451 1.00 0.00 H HETATM 146 H20 UNL 1 13.245 -2.588 -0.514 1.00 0.00 H HETATM 147 H21 UNL 1 12.360 -1.680 -2.001 1.00 0.00 H HETATM 148 H22 UNL 1 9.024 -0.947 -1.130 1.00 0.00 H HETATM 149 H23 UNL 1 5.705 -2.369 1.212 1.00 0.00 H HETATM 150 H24 UNL 1 7.151 -2.872 -1.189 1.00 0.00 H HETATM 151 H25 UNL 1 5.820 -1.801 -1.650 1.00 0.00 H HETATM 152 H26 UNL 1 4.141 -4.038 -2.869 1.00 0.00 H HETATM 153 H27 UNL 1 1.910 -3.771 -2.234 1.00 0.00 H HETATM 154 H28 UNL 1 -0.493 -3.218 -1.425 1.00 0.00 H HETATM 155 H29 UNL 1 3.092 0.846 2.987 1.00 0.00 H HETATM 156 H30 UNL 1 1.015 -2.065 3.073 1.00 0.00 H HETATM 157 H31 UNL 1 1.796 -4.255 3.819 1.00 0.00 H HETATM 158 H32 UNL 1 3.567 -5.669 4.423 1.00 0.00 H HETATM 159 H33 UNL 1 6.863 -2.415 3.962 1.00 0.00 H HETATM 160 H34 UNL 1 5.063 -0.740 3.063 1.00 0.00 H HETATM 161 H35 UNL 1 1.523 1.405 1.275 1.00 0.00 H HETATM 162 H36 UNL 1 -0.358 1.160 2.440 1.00 0.00 H HETATM 163 H37 UNL 1 0.237 -1.384 1.477 1.00 0.00 H HETATM 164 H38 UNL 1 1.002 1.874 -2.236 1.00 0.00 H HETATM 165 H39 UNL 1 -1.242 1.575 -2.770 1.00 0.00 H HETATM 166 H40 UNL 1 -4.579 0.296 -2.190 1.00 0.00 H HETATM 167 H41 UNL 1 -3.342 -0.967 2.704 1.00 0.00 H HETATM 168 H42 UNL 1 -0.952 -3.380 1.567 1.00 0.00 H HETATM 169 H43 UNL 1 -0.208 -5.240 2.971 1.00 0.00 H HETATM 170 H44 UNL 1 -0.661 -6.623 4.951 1.00 0.00 H HETATM 171 H45 UNL 1 -4.671 -4.336 5.925 1.00 0.00 H HETATM 172 H46 UNL 1 -4.423 -2.837 4.054 1.00 0.00 H HETATM 173 H47 UNL 1 -5.131 -1.937 1.374 1.00 0.00 H HETATM 174 H48 UNL 1 -3.331 -3.215 -0.421 1.00 0.00 H HETATM 175 H49 UNL 1 -4.516 -1.325 -1.047 1.00 0.00 H HETATM 176 H50 UNL 1 -2.511 2.079 1.271 1.00 0.00 H HETATM 177 H51 UNL 1 -4.917 3.479 1.321 1.00 0.00 H HETATM 178 H52 UNL 1 -7.175 4.442 1.320 1.00 0.00 H HETATM 179 H53 UNL 1 -8.931 -1.358 -0.362 1.00 0.00 H HETATM 180 H54 UNL 1 -7.639 -3.467 -1.235 1.00 0.00 H HETATM 181 H55 UNL 1 -7.647 -4.959 -3.229 1.00 0.00 H HETATM 182 H56 UNL 1 -8.157 -5.283 -5.584 1.00 0.00 H HETATM 183 H57 UNL 1 -9.171 -2.296 -6.685 1.00 0.00 H HETATM 184 H58 UNL 1 -9.137 -0.266 -3.726 1.00 0.00 H HETATM 185 H59 UNL 1 -9.825 0.473 -1.791 1.00 0.00 H HETATM 186 H60 UNL 1 -7.292 1.677 -1.929 1.00 0.00 H HETATM 187 H61 UNL 1 -9.039 2.353 -0.429 1.00 0.00 H HETATM 188 H62 UNL 1 -7.054 0.121 3.123 1.00 0.00 H HETATM 189 H63 UNL 1 -9.359 -0.402 4.091 1.00 0.00 H HETATM 190 H64 UNL 1 -11.487 -1.020 4.799 1.00 0.00 H HETATM 191 H65 UNL 1 -13.456 1.299 -0.966 1.00 0.00 H HETATM 192 H66 UNL 1 -13.643 4.346 0.665 1.00 0.00 H HETATM 193 H67 UNL 1 -13.330 6.525 -0.382 1.00 0.00 H HETATM 194 H68 UNL 1 -11.753 6.923 -3.694 1.00 0.00 H HETATM 195 H69 UNL 1 -10.994 3.796 -4.432 1.00 0.00 H HETATM 196 H70 UNL 1 -11.663 2.443 -2.567 1.00 0.00 H HETATM 197 H71 UNL 1 -14.441 2.079 1.086 1.00 0.00 H HETATM 198 H72 UNL 1 -11.827 3.095 1.515 1.00 0.00 H HETATM 199 H73 UNL 1 -13.712 0.491 2.629 1.00 0.00 H HETATM 200 H74 UNL 1 -13.531 -0.237 0.961 1.00 0.00 H CONECT 1 2 127 CONECT 2 3 3 8 CONECT 3 4 128 CONECT 4 5 6 6 CONECT 5 129 CONECT 6 7 21 CONECT 7 8 8 9 CONECT 8 130 CONECT 9 10 CONECT 10 11 19 131 CONECT 11 12 12 18 CONECT 12 13 132 CONECT 13 14 14 133 CONECT 14 15 16 CONECT 15 134 CONECT 16 17 18 18 CONECT 17 135 CONECT 18 136 CONECT 19 20 21 137 CONECT 20 138 CONECT 21 22 139 CONECT 22 23 23 29 CONECT 23 24 25 CONECT 24 140 CONECT 25 26 26 141 CONECT 26 27 28 CONECT 27 142 CONECT 28 29 29 42 CONECT 29 30 CONECT 30 31 CONECT 31 32 40 143 CONECT 32 33 33 39 CONECT 33 34 144 CONECT 34 35 35 145 CONECT 35 36 37 CONECT 36 146 CONECT 37 38 39 39 CONECT 38 147 CONECT 39 148 CONECT 40 41 42 149 CONECT 41 150 CONECT 42 43 151 CONECT 43 44 44 50 CONECT 44 45 46 CONECT 45 152 CONECT 46 47 47 153 CONECT 47 48 49 CONECT 48 154 CONECT 49 50 50 63 CONECT 50 51 CONECT 51 52 CONECT 52 53 61 155 CONECT 53 54 54 60 CONECT 54 55 156 CONECT 55 56 56 157 CONECT 56 57 58 CONECT 57 158 CONECT 58 59 60 60 CONECT 59 159 CONECT 60 160 CONECT 61 62 63 161 CONECT 62 162 CONECT 63 64 163 CONECT 64 65 65 71 CONECT 65 66 67 CONECT 66 164 CONECT 67 68 68 165 CONECT 68 69 70 CONECT 69 166 CONECT 70 71 71 84 CONECT 71 72 CONECT 72 73 CONECT 73 74 82 167 CONECT 74 75 75 81 CONECT 75 76 168 CONECT 76 77 77 169 CONECT 77 78 79 CONECT 78 170 CONECT 79 80 81 81 CONECT 80 171 CONECT 81 172 CONECT 82 83 84 173 CONECT 83 174 CONECT 84 85 175 CONECT 85 86 86 92 CONECT 86 87 88 CONECT 87 176 CONECT 88 89 89 177 CONECT 89 90 91 CONECT 90 178 CONECT 91 92 92 105 CONECT 92 93 CONECT 93 94 CONECT 94 95 103 179 CONECT 95 96 96 102 CONECT 96 97 180 CONECT 97 98 98 181 CONECT 98 99 100 CONECT 99 182 CONECT 100 101 102 102 CONECT 101 183 CONECT 102 184 CONECT 103 104 105 185 CONECT 104 186 CONECT 105 106 187 CONECT 106 107 107 113 CONECT 107 108 109 CONECT 108 188 CONECT 109 110 110 189 CONECT 110 111 112 CONECT 111 190 CONECT 112 113 113 126 CONECT 113 114 CONECT 114 115 CONECT 115 116 124 191 CONECT 116 117 117 123 CONECT 117 118 192 CONECT 118 119 119 193 CONECT 119 120 121 CONECT 120 194 CONECT 121 122 123 123 CONECT 122 195 CONECT 123 196 CONECT 124 125 126 197 CONECT 125 198 CONECT 126 199 200 END SMILES for HMDB0037658 (Cinnamtannin III)O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=C([C@@H]9[C@@H](O)[C@H](OC%10=C([C@@H]%11[C@@H](O)[C@H](OC%12=CC(O)=CC(O)=C%11%12)C%11=CC=C(O)C(O)=C%11)C(O)=CC(O)=C9%10)C9=CC=C(O)C(O)=C9)C(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1 INCHI for HMDB0037658 (Cinnamtannin III)InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1 3D Structure for HMDB0037658 (Cinnamtannin III) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C90H74O36 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1731.529 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1730.39597876 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 88847-05-6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=C([C@@H]9[C@@H](O)[C@H](OC%10=C([C@@H]%11[C@@H](O)[C@H](OC%12=CC(O)=CC(O)=C%11%12)C%11=CC=C(O)C(O)=C%11)C(O)=CC(O)=C9%10)C9=CC=C(O)C(O)=C9)C(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UUOWTYGESRVWCF-WKWFDMPLSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Biflavonoids and polyflavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Biflavonoids and polyflavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted 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 | FDB016781 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00002918 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10272881 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C10222 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16129623 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 10150 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1862991 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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