Showing NP-Card for Terfucoheptaphlorethol-A hexacosaacetate (NP0078110)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 23:14:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 23:14:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0078110 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Terfucoheptaphlorethol-A hexacosaacetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-(Acetyloxy)-5-[4-(acetyloxy)-2-[2,6-bis(acetyloxy)-4-[4-(acetyloxy)-2-{[2,2',4,4',5',6-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]-6-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenyl acetate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Terfucoheptaphlorethol-A hexacosaacetate is found in Cystophora retroflexa. Based on a literature review very few articles have been published on 3-(acetyloxy)-5-[4-(acetyloxy)-2-[2,6-bis(acetyloxy)-4-[4-(acetyloxy)-2-{[2,2',4,4',5',6-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenoxy]-6-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenyl acetate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0078110 (Terfucoheptaphlorethol-A hexacosaacetate)
Mrv1652304292201142D
177187 0 0 0 0 999 V2000
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M END
3D MOL for NP0078110 (Terfucoheptaphlorethol-A hexacosaacetate)
RDKit 3D
275285 0 0 0 0 0 0 0 0999 V2000
-0.6297 -10.1404 2.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
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52 53 1 0
52 54 2 0
50 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 2 0
45 44 2 0
25111 1 0
111112 2 0
112113 1 0
113114 1 0
114115 1 0
114116 2 0
13 12 2 0
12 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 6 2 0
6 5 1 0
16 15 2 0
112 18 1 0
127126 1 0
167154 1 0
28 27 2 0
31 30 1 0
44 43 1 0
148135 1 0
106 75 1 0
101 88 1 0
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177275 1 0
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158261 1 0
158262 1 0
158263 1 0
160264 1 0
164265 1 0
164266 1 0
164267 1 0
166268 1 0
170269 1 0
170270 1 0
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117241 1 0
22186 1 0
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22188 1 0
24189 1 0
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79217 1 0
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81219 1 0
85220 1 0
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109234 1 0
109235 1 0
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98227 1 0
98228 1 0
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100230 1 0
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104233 1 0
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66211 1 0
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40194 1 0
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53203 1 0
48198 1 0
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44197 1 0
111237 1 0
115238 1 0
115239 1 0
115240 1 0
12185 1 0
10182 1 0
10183 1 0
10184 1 0
6181 1 0
M END
3D SDF for NP0078110 (Terfucoheptaphlorethol-A hexacosaacetate)
Mrv1652304292201142D
177187 0 0 0 0 999 V2000
5.7383 -3.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7383 -4.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0239 -4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3094 -4.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3094 -3.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0239 -3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0239 -2.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3094 -1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5949 -2.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3094 -0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5949 -3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8804 -3.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8804 -4.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1660 -4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -4.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -3.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1660 -3.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1660 -2.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 -1.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2893 -1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 -0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 0.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6919 0.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7370 -3.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 -3.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 -4.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6919 -4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0226 -1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 -2.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 -0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1208 -4.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2643 -4.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2643 -3.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8353 -3.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1815 -6.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 -6.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6919 -7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 -6.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1208 -5.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 -5.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 -6.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 -5.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2300 -5.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 -4.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0346 -5.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5949 -5.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8804 -5.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4528 -4.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1673 -4.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5263 -4.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7812 -3.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4222 -3.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8702 -2.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.5731 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6350 -0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1870 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9321 -1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4841 -2.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1322 -2.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.6842 -2.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8899 0.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6969 0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9518 1.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.2760 -0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5309 0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9789 1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1719 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9170 0.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4690 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1100 0.1957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5580 0.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8129 1.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7510 0.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6818 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.3379 0.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5928 1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3998 1.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0408 2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7661 -1.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5112 -2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0632 -3.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7042 -2.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6995 -8.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8926 -8.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4868 -10.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2318 -11.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9347 -10.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4176 -8.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9696 -9.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7766 -9.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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167169 1 0 0 0 0
145170 1 0 0 0 0
170171 1 0 0 0 0
171172 2 0 0 0 0
171173 1 0 0 0 0
143174 1 0 0 0 0
174175 1 0 0 0 0
175176 2 0 0 0 0
175177 1 0 0 0 0
M END
> <DATABASE_ID>
NP0078110
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC1=CC(OC2=C(OC3=C(OC(C)=O)C(=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC3=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C(OC(C)=O)C=C3OC3=C(OC(C)=O)C(=C(OC(C)=O)C=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C(OC(C)=O)=C3)C=C2OC(C)=O)=CC(OC(C)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C118H98O59/c1-47(119)145-73-27-74(146-48(2)120)29-75(28-73)171-109-97(36-79(150-52(6)124)37-98(109)176-115-103(167-69(23)141)46-92(173-111-93(161-63(17)135)34-78(149-51(5)123)35-94(111)162-64(18)136)108(118(115)170-72(26)144)106-88(157-59(13)131)32-77(148-50(4)122)33-89(106)158-60(14)132)174-112-95(163-65(19)137)40-81(41-96(112)164-66(20)138)172-110-99(175-113-101(165-67(21)139)44-90(159-61(15)133)104(116(113)168-70(24)142)82-42-84(153-55(9)127)85(154-56(10)128)43-83(82)152-54(8)126)38-80(151-53(7)125)39-100(110)177-114-102(166-68(22)140)45-91(160-62(16)134)107(117(114)169-71(25)143)105-86(155-57(11)129)30-76(147-49(3)121)31-87(105)156-58(12)130/h27-46H,1-26H3
> <INCHI_KEY>
QYENPWROXLIMGE-UHFFFAOYSA-N
> <FORMULA>
C118H98O59
> <MOLECULAR_WEIGHT>
2460.023
> <EXACT_MASS>
2458.466815736
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
275
> <JCHEM_AVERAGE_POLARIZABILITY>
229.7520307826723
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(acetyloxy)-2-[5-(acetyloxy)-2-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-5-[4-(acetyloxy)-2-{[2,2',4,4',5',6-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenyl acetate
> <ALOGPS_LOGP>
5.08
> <JCHEM_LOGP>
7.205717515666664
> <ALOGPS_LOGS>
-5.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9734300760175705
> <JCHEM_POLAR_SURFACE_AREA>
748.4100000000007
> <JCHEM_REFRACTIVITY>
574.5945999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
66
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.66e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-2-[5-(acetyloxy)-2-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-5-[4-(acetyloxy)-2-{[2,2',4,4',5',6-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0078110 (Terfucoheptaphlorethol-A hexacosaacetate)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 10.712 -6.426 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.712 -7.966 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.378 -8.736 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.044 -7.966 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.044 -6.426 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.378 -5.656 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 9.378 -4.116 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 8.044 -3.346 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 6.711 -4.116 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 8.044 -1.806 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 6.711 -5.656 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 5.377 -6.426 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.377 -7.966 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.043 -8.736 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.709 -7.966 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.709 -6.426 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.043 -5.656 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 4.043 -4.116 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 2.709 -3.346 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.079 -3.534 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.624 -3.049 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.540 -2.103 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.376 -1.036 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.709 -1.806 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 1.376 0.504 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 0.042 1.274 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.292 0.504 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 0.042 2.814 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.995 -4.698 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.043 -3.049 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.267 -3.493 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.367 -1.828 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 1.376 -5.656 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 0.042 -6.426 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.042 -7.966 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.292 -8.736 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.625 -7.966 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.625 -6.426 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.292 -5.656 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.292 -4.116 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 0.042 -3.346 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 1.376 -4.116 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 0.042 -1.806 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.959 -8.736 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.293 -7.966 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.626 -8.736 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.960 -7.966 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.960 -6.426 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.626 -5.656 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.293 -6.426 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -3.959 -5.656 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.959 -4.116 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.293 -3.346 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.625 -3.346 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -9.294 -5.656 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -10.627 -6.426 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -10.627 -7.966 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -11.961 -5.656 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -7.208 -10.573 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -7.960 -11.046 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -9.294 -10.276 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -7.960 -12.586 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.292 -10.276 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 0.339 -11.628 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 0.042 -12.586 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.292 -13.356 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.625 -12.586 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.625 -11.046 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.959 -10.276 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.293 -11.046 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.293 -12.586 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -6.626 -10.276 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.292 -14.896 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.625 -15.666 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -2.625 -17.206 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -3.959 -14.896 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 1.841 -11.287 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 2.296 -9.816 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 1.052 -8.298 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 3.798 -9.475 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 1.376 -8.736 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 1.079 -9.694 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 0.042 -11.046 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 3.292 -10.749 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 4.043 -10.276 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 2.709 -11.046 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 2.709 -12.586 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 1.376 -10.276 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 6.711 -8.736 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 6.711 -10.276 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 8.044 -11.046 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 5.377 -11.046 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 12.045 -8.736 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 13.379 -7.966 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 14.409 -9.110 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 15.916 -8.790 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 16.392 -7.326 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 15.361 -6.181 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 13.855 -6.501 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 12.824 -5.357 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 13.300 -3.892 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 12.270 -2.748 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 12.746 -1.283 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 14.252 -0.963 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 15.282 -2.107 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 14.807 -3.572 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 15.837 -4.716 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 17.047 -3.814 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 17.819 -2.932 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 18.077 -4.959 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 14.728 0.502 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 16.234 0.822 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 16.710 2.286 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 17.265 -0.323 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 11.715 -0.139 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 12.191 1.326 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 11.161 2.470 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 9.654 2.150 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 9.178 0.686 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 10.209 -0.459 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 7.672 0.365 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 6.642 1.510 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 7.117 2.974 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 5.135 1.190 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 8.624 3.295 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 9.100 4.759 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 10.606 5.079 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 8.069 5.904 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 13.697 1.646 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 14.173 3.111 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 15.680 3.431 0.000 0.00 0.00 O+0 HETATM 132 C UNK 0 13.143 4.255 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 10.763 -3.068 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 10.288 -4.533 0.000 0.00 0.00 C+0 HETATM 135 O UNK 0 11.318 -5.677 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 8.781 -4.853 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 17.898 -7.005 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 18.374 -5.541 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 19.880 -5.221 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 17.343 -4.396 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 13.933 -10.575 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 14.964 -11.719 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 16.470 -11.399 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 17.501 -12.544 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 17.025 -14.008 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 15.519 -14.329 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 14.488 -13.184 0.000 0.00 0.00 C+0 HETATM 148 O UNK 0 12.982 -13.504 0.000 0.00 0.00 O+0 HETATM 149 C UNK 0 11.951 -12.360 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 10.445 -12.680 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 12.427 -10.895 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 15.043 -15.793 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 16.073 -16.938 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 15.597 -18.402 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 14.091 -18.722 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 13.060 -17.578 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 13.536 -16.113 0.000 0.00 0.00 C+0 HETATM 158 O UNK 0 12.506 -14.969 0.000 0.00 0.00 O+0 HETATM 159 C UNK 0 10.999 -15.289 0.000 0.00 0.00 C+0 HETATM 160 O UNK 0 10.524 -16.754 0.000 0.00 0.00 O+0 HETATM 161 C UNK 0 9.969 -14.145 0.000 0.00 0.00 C+0 HETATM 162 O UNK 0 13.615 -20.187 0.000 0.00 0.00 O+0 HETATM 163 C UNK 0 12.109 -20.507 0.000 0.00 0.00 C+0 HETATM 164 O UNK 0 11.633 -21.972 0.000 0.00 0.00 O+0 HETATM 165 C UNK 0 11.078 -19.363 0.000 0.00 0.00 C+0 HETATM 166 O UNK 0 17.579 -16.617 0.000 0.00 0.00 O+0 HETATM 167 C UNK 0 18.610 -17.762 0.000 0.00 0.00 C+0 HETATM 168 O UNK 0 20.116 -17.442 0.000 0.00 0.00 O+0 HETATM 169 C UNK 0 18.134 -19.226 0.000 0.00 0.00 C+0 HETATM 170 O UNK 0 18.055 -15.153 0.000 0.00 0.00 O+0 HETATM 171 C UNK 0 19.562 -14.833 0.000 0.00 0.00 C+0 HETATM 172 O UNK 0 20.038 -13.368 0.000 0.00 0.00 O+0 HETATM 173 C UNK 0 20.592 -15.977 0.000 0.00 0.00 C+0 HETATM 174 O UNK 0 16.946 -9.935 0.000 0.00 0.00 O+0 HETATM 175 C UNK 0 18.453 -9.614 0.000 0.00 0.00 C+0 HETATM 176 O UNK 0 18.928 -8.150 0.000 0.00 0.00 O+0 HETATM 177 C UNK 0 19.483 -10.759 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 93 CONECT 3 2 4 CONECT 4 3 5 89 CONECT 5 4 6 11 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 CONECT 11 5 12 CONECT 12 11 13 17 CONECT 13 12 14 CONECT 14 13 15 85 CONECT 15 14 16 CONECT 16 15 17 33 CONECT 17 16 12 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 21 CONECT 21 20 22 29 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 19 CONECT 25 23 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 21 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 16 34 CONECT 34 33 35 39 CONECT 35 34 36 81 CONECT 36 35 37 63 CONECT 37 36 38 44 CONECT 38 37 39 CONECT 39 38 34 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 37 45 CONECT 45 44 46 50 CONECT 46 45 47 59 CONECT 47 46 48 CONECT 48 47 49 55 CONECT 49 48 50 CONECT 50 49 45 51 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 CONECT 55 48 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 46 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 36 64 68 CONECT 64 63 65 77 CONECT 65 64 66 CONECT 66 65 67 73 CONECT 67 66 68 CONECT 68 67 63 69 CONECT 69 68 70 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 CONECT 73 66 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 CONECT 77 64 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 CONECT 81 35 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 CONECT 85 14 86 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 CONECT 89 4 90 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 CONECT 93 2 94 CONECT 94 93 95 99 CONECT 95 94 96 141 CONECT 96 95 97 CONECT 97 96 98 137 CONECT 98 97 99 CONECT 99 98 94 100 CONECT 100 99 101 CONECT 101 100 102 106 CONECT 102 101 103 133 CONECT 103 102 104 115 CONECT 104 103 105 111 CONECT 105 104 106 CONECT 106 105 101 107 CONECT 107 106 108 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 CONECT 111 104 112 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 CONECT 115 103 116 120 CONECT 116 115 117 129 CONECT 117 116 118 CONECT 118 117 119 125 CONECT 119 118 120 121 CONECT 120 119 115 CONECT 121 119 122 CONECT 122 121 123 124 CONECT 123 122 CONECT 124 122 CONECT 125 118 126 CONECT 126 125 127 128 CONECT 127 126 CONECT 128 126 CONECT 129 116 130 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 CONECT 133 102 134 CONECT 134 133 135 136 CONECT 135 134 CONECT 136 134 CONECT 137 97 138 CONECT 138 137 139 140 CONECT 139 138 CONECT 140 138 CONECT 141 95 142 CONECT 142 141 143 147 CONECT 143 142 144 174 CONECT 144 143 145 CONECT 145 144 146 170 CONECT 146 145 147 152 CONECT 147 146 142 148 CONECT 148 147 149 CONECT 149 148 150 151 CONECT 150 149 CONECT 151 149 CONECT 152 146 153 157 CONECT 153 152 154 166 CONECT 154 153 155 CONECT 155 154 156 162 CONECT 156 155 157 CONECT 157 156 152 158 CONECT 158 157 159 CONECT 159 158 160 161 CONECT 160 159 CONECT 161 159 CONECT 162 155 163 CONECT 163 162 164 165 CONECT 164 163 CONECT 165 163 CONECT 166 153 167 CONECT 167 166 168 169 CONECT 168 167 CONECT 169 167 CONECT 170 145 171 CONECT 171 170 172 173 CONECT 172 171 CONECT 173 171 CONECT 174 143 175 CONECT 175 174 176 177 CONECT 176 175 CONECT 177 175 MASTER 0 0 0 0 0 0 0 0 177 0 374 0 END SMILES for NP0078110 (Terfucoheptaphlorethol-A hexacosaacetate)CC(=O)OC1=CC(OC2=C(OC3=C(OC(C)=O)C(=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC3=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C(OC(C)=O)C=C3OC3=C(OC(C)=O)C(=C(OC(C)=O)C=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C(OC(C)=O)=C3)C=C2OC(C)=O)=CC(OC(C)=O)=C1 INCHI for NP0078110 (Terfucoheptaphlorethol-A hexacosaacetate)InChI=1S/C118H98O59/c1-47(119)145-73-27-74(146-48(2)120)29-75(28-73)171-109-97(36-79(150-52(6)124)37-98(109)176-115-103(167-69(23)141)46-92(173-111-93(161-63(17)135)34-78(149-51(5)123)35-94(111)162-64(18)136)108(118(115)170-72(26)144)106-88(157-59(13)131)32-77(148-50(4)122)33-89(106)158-60(14)132)174-112-95(163-65(19)137)40-81(41-96(112)164-66(20)138)172-110-99(175-113-101(165-67(21)139)44-90(159-61(15)133)104(116(113)168-70(24)142)82-42-84(153-55(9)127)85(154-56(10)128)43-83(82)152-54(8)126)38-80(151-53(7)125)39-100(110)177-114-102(166-68(22)140)45-91(160-62(16)134)107(117(114)169-71(25)143)105-86(155-57(11)129)30-76(147-49(3)121)31-87(105)156-58(12)130/h27-46H,1-26H3 3D Structure for NP0078110 (Terfucoheptaphlorethol-A hexacosaacetate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C118H98O59 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2460.0230 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2458.46682 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-(acetyloxy)-2-[5-(acetyloxy)-2-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-5-[4-(acetyloxy)-2-{[2,2',4,4',5',6-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-(acetyloxy)-2-[5-(acetyloxy)-2-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-5-[4-(acetyloxy)-2-{[2,2',4,4',5',6-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC1=CC(OC2=C(OC3=C(OC(C)=O)C(=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC3=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C(OC(C)=O)C=C3OC3=C(OC(C)=O)C(=C(OC(C)=O)C=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C(OC(C)=O)=C3)C=C2OC(C)=O)=CC(OC(C)=O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C118H98O59/c1-47(119)145-73-27-74(146-48(2)120)29-75(28-73)171-109-97(36-79(150-52(6)124)37-98(109)176-115-103(167-69(23)141)46-92(173-111-93(161-63(17)135)34-78(149-51(5)123)35-94(111)162-64(18)136)108(118(115)170-72(26)144)106-88(157-59(13)131)32-77(148-50(4)122)33-89(106)158-60(14)132)174-112-95(163-65(19)137)40-81(41-96(112)164-66(20)138)172-110-99(175-113-101(165-67(21)139)44-90(159-61(15)133)104(116(113)168-70(24)142)82-42-84(153-55(9)127)85(154-56(10)128)43-83(82)152-54(8)126)38-80(151-53(7)125)39-100(110)177-114-102(166-68(22)140)45-91(160-62(16)134)107(117(114)169-71(25)143)105-86(155-57(11)129)30-76(147-49(3)121)31-87(105)156-58(12)130/h27-46H,1-26H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QYENPWROXLIMGE-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00041915 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163105763 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
