Showing NP-Card for Melasquanin C (NP0073619)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 18:50:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 18:50:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0073619 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Melasquanin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (10S,11S)-10-[(14R,15R,19R)-19-[(11R,12R)-12-[(14R,15R,19S)-19-[(11R,12R)-12-[(14S,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2(7),3,5,15,17-hexaen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2(7),3,5,15,17-hexaen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Melasquanin C is found in Melaleuca squarrosa Donn ex Sm. It was first documented in 2022 (PMID: 35489815). Based on a literature review a significant number of articles have been published on (10S,11S)-10-[(14R,15R,19R)-19-[(11R,12R)-12-[(14R,15R,19S)-19-[(11R,12R)-12-[(14S,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2(7),3,5,15,17-hexaen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2(7),3,5,15,17-hexaen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate (PMID: 35489814) (PMID: 35489813) (PMID: 35489812) (PMID: 35489811) (PMID: 35489810) (PMID: 35489809). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0073619 (Melasquanin C)
Mrv1652304282220502D
199222 0 0 1 0 999 V2000
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M END
3D MOL for NP0073619 (Melasquanin C)
RDKit 3D
279302 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0073619 (Melasquanin C)
Mrv1652304282220502D
199222 0 0 1 0 999 V2000
4.9379 -7.6111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1383 -8.4904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.1689 -6.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9466 -15.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1672 -15.6769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 -15.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4311 -14.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2694 -14.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7632 -12.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
1 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
12 17 1 0 0 0 0
10 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
2 20 1 6 0 0 0
8 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
7 24 1 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
21 27 1 0 0 0 0
3 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 6 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
33 38 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
35 41 1 0 0 0 0
29 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
28 52 1 6 0 0 0
49 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
48 56 1 0 0 0 0
56 57 1 0 0 0 0
55 58 1 0 0 0 0
54 59 1 0 0 0 0
47 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
46 63 1 0 0 0 0
62 64 1 0 0 0 0
61 65 1 0 0 0 0
60 66 1 0 0 0 0
1 67 1 6 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 6 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
77 82 1 0 0 0 0
81 83 1 0 0 0 0
80 84 1 0 0 0 0
79 85 1 0 0 0 0
73 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
88 90 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
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92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
67 95 1 0 0 0 0
95 96 1 0 0 0 0
94 97 1 0 0 0 0
93 98 1 0 0 0 0
91 99 1 0 0 0 0
99100 2 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
90102 1 0 0 0 0
101103 1 0 0 0 0
100104 1 0 0 0 0
99105 1 0 0 0 0
86106 1 6 0 0 0
106107 1 6 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
108110 1 0 0 0 0
110111 2 0 0 0 0
111112 1 0 0 0 0
112113 2 0 0 0 0
113114 1 0 0 0 0
114115 2 0 0 0 0
110115 1 0 0 0 0
115116 1 0 0 0 0
116117 2 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 6 0 0 0
120121 2 0 0 0 0
121122 1 0 0 0 0
122123 2 0 0 0 0
122124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 1 0 0 0
128129 1 1 0 0 0
129130 1 0 0 0 0
130131 2 0 0 0 0
130132 1 0 0 0 0
132133 2 0 0 0 0
133134 1 0 0 0 0
134135 2 0 0 0 0
135136 1 0 0 0 0
136137 2 0 0 0 0
132137 1 0 0 0 0
137138 1 0 0 0 0
138139 2 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
141142 1 0 0 0 0
128142 1 0 0 0 0
142143 1 6 0 0 0
143144 1 0 0 0 0
139144 1 0 0 0 0
144145 2 0 0 0 0
141146 1 1 0 0 0
140147 2 0 0 0 0
147148 1 0 0 0 0
148149 2 0 0 0 0
138149 1 0 0 0 0
149150 1 0 0 0 0
148151 1 0 0 0 0
147152 1 0 0 0 0
136153 1 0 0 0 0
135154 1 0 0 0 0
134155 1 0 0 0 0
127156 1 0 0 0 0
156157 1 0 0 0 0
157158 2 0 0 0 0
157159 1 0 0 0 0
159160 2 0 0 0 0
160161 1 0 0 0 0
121161 1 0 0 0 0
161162 2 0 0 0 0
162163 1 0 0 0 0
163164 2 0 0 0 0
120164 1 0 0 0 0
164165 1 0 0 0 0
163166 1 0 0 0 0
162167 1 0 0 0 0
160168 1 0 0 0 0
168169 2 0 0 0 0
169170 1 0 0 0 0
170171 2 0 0 0 0
159171 1 0 0 0 0
170172 1 0 0 0 0
169173 1 0 0 0 0
168174 1 0 0 0 0
126175 1 1 0 0 0
175176 1 0 0 0 0
176177 2 0 0 0 0
176178 1 0 0 0 0
178179 2 0 0 0 0
179180 1 0 0 0 0
180181 2 0 0 0 0
181182 1 0 0 0 0
182183 2 0 0 0 0
178183 1 0 0 0 0
182184 1 0 0 0 0
181185 1 0 0 0 0
180186 1 0 0 0 0
119187 1 0 0 0 0
106187 1 0 0 0 0
187188 1 1 0 0 0
188189 1 0 0 0 0
117189 1 0 0 0 0
189190 2 0 0 0 0
118191 2 0 0 0 0
191192 1 0 0 0 0
192193 2 0 0 0 0
116193 1 0 0 0 0
193194 1 0 0 0 0
192195 1 0 0 0 0
191196 1 0 0 0 0
114197 1 0 0 0 0
113198 1 0 0 0 0
112199 1 0 0 0 0
M END
> <DATABASE_ID>
NP0073619
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]2[C@@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C([C@@H]3[C@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C35)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]4[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C([C@H]5[C@H]6OC(=O)C7=C(C(O)=C(O)C(O)=C57)C5=C(C=C(O)C(O)=C5O)C(=O)O[C@H]6[C@H]5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC[C@@H]5OC(=O)C5=CC(O)=C(O)C(O)=C5)=C4C(=O)OC[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C123H80O76/c124-27-1-17(2-28(125)67(27)137)109(170)188-40-14-185-112(173)20-7-33(130)70(140)77(147)43(20)44-21(8-34(131)71(141)78(44)148)113(174)191-100(40)106-103-59(57-63(121(182)194-103)52(86(156)97(167)91(57)161)47-24(116(177)197-106)11-37(134)74(144)81(47)151)55-61-50(84(154)95(165)89(55)159)45-22(9-35(132)72(142)79(45)149)114(175)192-101(41(15-186-119(61)180)189-110(171)18-3-29(126)68(138)30(127)4-18)107-104-60(58-64(122(183)195-104)53(87(157)98(168)92(58)162)48-25(117(178)198-107)12-38(135)75(145)82(48)152)56-62-51(85(155)96(166)90(56)160)46-23(10-36(133)73(143)80(46)150)115(176)193-102(42(16-187-120(62)181)190-111(172)19-5-31(128)69(139)32(129)6-19)108-105-94(164)66-65(123(184)196-105)54(88(158)99(169)93(66)163)49-26(118(179)199-108)13-39(136)76(146)83(49)153/h1-13,40-42,59-60,94,100-108,124-169H,14-16H2/t40-,41+,42+,59+,60-,94+,100-,101+,102+,103+,104+,105-,106-,107-,108+/m0/s1
> <INCHI_KEY>
OZFFIIWSYFMNRA-LIPDUBMOSA-N
> <FORMULA>
C123H80O76
> <MOLECULAR_WEIGHT>
2773.917
> <EXACT_MASS>
2772.239513696
> <JCHEM_ACCEPTOR_COUNT>
61
> <JCHEM_ATOM_COUNT>
279
> <JCHEM_AVERAGE_POLARIZABILITY>
238.6328179921257
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
46
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10S,11S)-10-[(14R,15R,19R)-19-[(11R,12R)-12-[(14R,15R,19S)-19-[(11R,12R)-12-[(14S,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
4.13
> <JCHEM_LOGP>
8.544916358999998
> <ALOGPS_LOGS>
-1.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
24
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.393274719362331
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.032678987765734
> <JCHEM_PKA_STRONGEST_BASIC>
-6.731205944988713
> <JCHEM_POLAR_SURFACE_AREA>
1325.0800000000008
> <JCHEM_REFRACTIVITY>
635.4271000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.31e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10S,11S)-10-[(14R,15R,19R)-19-[(11R,12R)-12-[(14R,15R,19S)-19-[(11R,12R)-12-[(14S,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0073619 (Melasquanin C)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 9.217 -14.207 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.592 -15.849 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.788 -16.914 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 12.123 -17.230 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 13.613 -16.509 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 15.494 -17.174 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 14.670 -15.303 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 14.296 -13.809 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 13.154 -12.526 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 11.515 -12.777 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.927 -12.711 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.211 -11.077 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.588 -10.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 13.042 -10.979 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 14.665 -10.071 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 11.623 -8.688 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 9.450 -9.672 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 11.702 -14.234 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 13.335 -14.197 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 11.152 -15.612 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 15.402 -12.738 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 16.883 -13.160 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 17.258 -14.654 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 16.151 -15.725 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 18.885 -14.747 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 18.078 -12.087 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 14.657 -11.294 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 9.421 -18.207 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.174 -19.470 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 11.924 -18.928 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 13.815 -18.811 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 15.082 -18.099 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 13.785 -20.357 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 15.314 -20.542 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 15.918 -21.959 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 15.159 -23.049 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 13.464 -23.005 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.694 -21.729 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 13.539 -25.127 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 14.539 -23.648 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 17.586 -22.226 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 12.057 -20.457 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 12.043 -21.996 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 10.434 -22.294 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 9.130 -20.879 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 9.657 -23.873 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 8.117 -23.860 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 7.359 -22.520 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 7.372 -20.980 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.422 -21.525 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 8.880 -23.216 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 8.329 -18.385 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 6.186 -20.365 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 4.705 -20.957 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 4.692 -22.497 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 6.019 -23.278 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 5.217 -24.724 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 3.892 -23.503 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 3.030 -19.881 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 7.336 -25.187 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 8.094 -26.527 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 9.634 -26.541 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 10.416 -25.214 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 10.406 -28.114 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 7.693 -28.261 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 5.653 -25.622 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 7.687 -14.039 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 6.775 -15.281 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 5.366 -15.900 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 4.052 -14.579 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 8.017 -16.192 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 7.899 -17.109 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 6.337 -18.467 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 7.684 -17.908 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 9.163 -18.839 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 9.917 -16.928 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 10.627 -19.811 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 12.154 -19.898 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 13.020 -21.171 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 12.350 -22.558 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 10.814 -22.671 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 9.948 -21.397 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 11.377 -24.452 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 13.526 -24.098 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 14.735 -21.429 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 5.870 -19.730 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 4.173 -19.703 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 3.860 -18.195 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 4.595 -16.930 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 2.546 -17.140 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 2.714 -15.609 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 5.245 -15.113 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 4.625 -13.703 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 5.536 -12.461 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 7.067 -12.629 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 7.378 -11.070 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 5.263 -10.852 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 3.852 -12.222 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 1.473 -14.698 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 0.063 -15.318 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.105 -16.848 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 1.136 -17.760 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -1.065 -15.454 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -0.282 -13.686 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 1.260 -13.059 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 6.468 -21.208 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 7.986 -20.954 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 9.365 -21.641 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 9.412 -19.848 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 10.076 -23.007 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 11.509 -22.442 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 12.714 -23.401 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 12.487 -24.924 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 11.054 -25.488 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 9.849 -24.530 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 8.769 -25.628 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 7.671 -24.549 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 6.187 -24.961 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 5.088 -23.882 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 3.604 -24.293 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 2.086 -24.548 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 0.897 -25.528 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 -0.456 -26.752 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 1.831 -23.029 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 0.389 -22.490 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 -0.957 -23.504 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 -2.495 -23.437 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 -3.346 -22.153 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 -4.844 -22.507 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 -6.265 -21.913 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 -6.950 -23.491 0.000 0.00 0.00 O+0 HETATM 132 C UNK 0 -7.065 -20.597 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -8.457 -21.254 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 -9.723 -20.377 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 -9.596 -18.843 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -8.204 -18.185 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 -6.938 -19.062 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 -5.934 -17.895 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -4.766 -18.899 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 -3.313 -18.390 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 -2.145 -19.395 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 -2.432 -20.908 0.000 0.00 0.00 C+0 HETATM 143 O UNK 0 -3.885 -21.417 0.000 0.00 0.00 O+0 HETATM 144 C UNK 0 -5.053 -20.412 0.000 0.00 0.00 C+0 HETATM 145 O UNK 0 -6.250 -20.995 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 -2.267 -17.870 0.000 0.00 0.00 O+0 HETATM 147 C UNK 0 -3.026 -16.877 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 -4.194 -15.873 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 -5.647 -16.381 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 -6.889 -15.358 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 -5.033 -14.454 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 -3.114 -15.161 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 -8.940 -16.759 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 -11.051 -18.158 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 -11.228 -20.946 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 -3.035 -24.880 0.000 0.00 0.00 O+0 HETATM 157 C UNK 0 -1.829 -25.839 0.000 0.00 0.00 C+0 HETATM 158 O UNK 0 -0.409 -25.462 0.000 0.00 0.00 O+0 HETATM 159 C UNK 0 -1.479 -27.487 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 -0.036 -28.026 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 1.546 -25.990 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 2.526 -27.179 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 4.045 -26.924 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 4.584 -25.482 0.000 0.00 0.00 C+0 HETATM 165 O UNK 0 5.264 -27.313 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 3.581 -28.587 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 1.978 -28.692 0.000 0.00 0.00 O+0 HETATM 168 C UNK 0 0.218 -29.545 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 -0.970 -30.525 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 -2.413 -29.986 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 -2.667 -28.467 0.000 0.00 0.00 C+0 HETATM 172 O UNK 0 -3.785 -30.833 0.000 0.00 0.00 O+0 HETATM 173 O UNK 0 -1.442 -32.083 0.000 0.00 0.00 O+0 HETATM 174 O UNK 0 0.627 -31.162 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 -0.889 -21.988 0.000 0.00 0.00 O+0 HETATM 176 C UNK 0 -0.855 -20.414 0.000 0.00 0.00 C+0 HETATM 177 O UNK 0 -1.082 -18.936 0.000 0.00 0.00 O+0 HETATM 178 C UNK 0 0.764 -20.494 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 1.408 -19.095 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 2.942 -18.954 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 3.831 -20.211 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 3.187 -21.610 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 1.653 -21.751 0.000 0.00 0.00 C+0 HETATM 184 O UNK 0 2.692 -23.486 0.000 0.00 0.00 O+0 HETATM 185 O UNK 0 4.860 -18.869 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 3.378 -17.497 0.000 0.00 0.00 O+0 HETATM 187 C UNK 0 5.474 -22.391 0.000 0.00 0.00 C+0 HETATM 188 O UNK 0 6.958 -21.979 0.000 0.00 0.00 O+0 HETATM 189 C UNK 0 8.056 -23.058 0.000 0.00 0.00 C+0 HETATM 190 O UNK 0 9.318 -22.448 0.000 0.00 0.00 O+0 HETATM 191 C UNK 0 5.801 -26.452 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 6.900 -27.531 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 8.384 -27.119 0.000 0.00 0.00 C+0 HETATM 194 O UNK 0 9.154 -28.676 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 7.759 -29.264 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 5.039 -28.271 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 11.843 -27.231 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 13.943 -26.184 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 14.566 -24.461 0.000 0.00 0.00 O+0 CONECT 1 2 11 67 CONECT 2 1 3 20 CONECT 3 2 4 28 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 24 CONECT 8 7 9 21 CONECT 9 8 10 14 CONECT 10 9 11 18 CONECT 11 10 1 12 CONECT 12 11 13 17 CONECT 13 12 14 16 CONECT 14 13 9 15 CONECT 15 14 CONECT 16 13 CONECT 17 12 CONECT 18 10 19 20 CONECT 19 18 CONECT 20 18 2 CONECT 21 8 22 27 CONECT 22 21 23 26 CONECT 23 22 24 25 CONECT 24 23 7 CONECT 25 23 CONECT 26 22 CONECT 27 21 CONECT 28 3 29 52 CONECT 29 28 30 42 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 38 CONECT 34 33 35 CONECT 35 34 36 41 CONECT 36 35 37 40 CONECT 37 36 38 39 CONECT 38 37 33 CONECT 39 37 CONECT 40 36 CONECT 41 35 CONECT 42 29 43 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 63 CONECT 47 46 48 60 CONECT 48 47 49 56 CONECT 49 48 50 53 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 28 CONECT 53 49 54 CONECT 54 53 55 59 CONECT 55 54 56 58 CONECT 56 55 48 57 CONECT 57 56 CONECT 58 55 CONECT 59 54 CONECT 60 47 61 66 CONECT 61 60 62 65 CONECT 62 61 63 64 CONECT 63 62 46 CONECT 64 62 CONECT 65 61 CONECT 66 60 CONECT 67 1 68 95 CONECT 68 67 69 92 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 73 CONECT 73 72 74 86 CONECT 74 73 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 82 CONECT 78 77 79 CONECT 79 78 80 85 CONECT 80 79 81 84 CONECT 81 80 82 83 CONECT 82 81 77 CONECT 83 81 CONECT 84 80 CONECT 85 79 CONECT 86 73 87 106 CONECT 87 86 88 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 102 CONECT 91 90 92 99 CONECT 92 91 68 93 CONECT 93 92 94 98 CONECT 94 93 95 97 CONECT 95 94 67 96 CONECT 96 95 CONECT 97 94 CONECT 98 93 CONECT 99 91 100 105 CONECT 100 99 101 104 CONECT 101 100 102 103 CONECT 102 101 90 CONECT 103 101 CONECT 104 100 CONECT 105 99 CONECT 106 86 107 187 CONECT 107 106 108 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 111 115 CONECT 111 110 112 CONECT 112 111 113 199 CONECT 113 112 114 198 CONECT 114 113 115 197 CONECT 115 114 110 116 CONECT 116 115 117 193 CONECT 117 116 118 189 CONECT 118 117 119 191 CONECT 119 118 120 187 CONECT 120 119 121 164 CONECT 121 120 122 161 CONECT 122 121 123 124 CONECT 123 122 CONECT 124 122 125 CONECT 125 124 126 CONECT 126 125 127 175 CONECT 127 126 128 156 CONECT 128 127 129 142 CONECT 129 128 130 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 133 137 CONECT 133 132 134 CONECT 134 133 135 155 CONECT 135 134 136 154 CONECT 136 135 137 153 CONECT 137 136 132 138 CONECT 138 137 139 149 CONECT 139 138 140 144 CONECT 140 139 141 147 CONECT 141 140 142 146 CONECT 142 141 128 143 CONECT 143 142 144 CONECT 144 143 139 145 CONECT 145 144 CONECT 146 141 CONECT 147 140 148 152 CONECT 148 147 149 151 CONECT 149 148 138 150 CONECT 150 149 CONECT 151 148 CONECT 152 147 CONECT 153 136 CONECT 154 135 CONECT 155 134 CONECT 156 127 157 CONECT 157 156 158 159 CONECT 158 157 CONECT 159 157 160 171 CONECT 160 159 161 168 CONECT 161 160 121 162 CONECT 162 161 163 167 CONECT 163 162 164 166 CONECT 164 163 120 165 CONECT 165 164 CONECT 166 163 CONECT 167 162 CONECT 168 160 169 174 CONECT 169 168 170 173 CONECT 170 169 171 172 CONECT 171 170 159 CONECT 172 170 CONECT 173 169 CONECT 174 168 CONECT 175 126 176 CONECT 176 175 177 178 CONECT 177 176 CONECT 178 176 179 183 CONECT 179 178 180 CONECT 180 179 181 186 CONECT 181 180 182 185 CONECT 182 181 183 184 CONECT 183 182 178 CONECT 184 182 CONECT 185 181 CONECT 186 180 CONECT 187 119 106 188 CONECT 188 187 189 CONECT 189 188 117 190 CONECT 190 189 CONECT 191 118 192 196 CONECT 192 191 193 195 CONECT 193 192 116 194 CONECT 194 193 CONECT 195 192 CONECT 196 191 CONECT 197 114 CONECT 198 113 CONECT 199 112 MASTER 0 0 0 0 0 0 0 0 199 0 444 0 END SMILES for NP0073619 (Melasquanin C)O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]2[C@@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C([C@@H]3[C@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C35)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]4[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C([C@H]5[C@H]6OC(=O)C7=C(C(O)=C(O)C(O)=C57)C5=C(C=C(O)C(O)=C5O)C(=O)O[C@H]6[C@H]5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC[C@@H]5OC(=O)C5=CC(O)=C(O)C(O)=C5)=C4C(=O)OC[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI for NP0073619 (Melasquanin C)InChI=1S/C123H80O76/c124-27-1-17(2-28(125)67(27)137)109(170)188-40-14-185-112(173)20-7-33(130)70(140)77(147)43(20)44-21(8-34(131)71(141)78(44)148)113(174)191-100(40)106-103-59(57-63(121(182)194-103)52(86(156)97(167)91(57)161)47-24(116(177)197-106)11-37(134)74(144)81(47)151)55-61-50(84(154)95(165)89(55)159)45-22(9-35(132)72(142)79(45)149)114(175)192-101(41(15-186-119(61)180)189-110(171)18-3-29(126)68(138)30(127)4-18)107-104-60(58-64(122(183)195-104)53(87(157)98(168)92(58)162)48-25(117(178)198-107)12-38(135)75(145)82(48)152)56-62-51(85(155)96(166)90(56)160)46-23(10-36(133)73(143)80(46)150)115(176)193-102(42(16-187-120(62)181)190-111(172)19-5-31(128)69(139)32(129)6-19)108-105-94(164)66-65(123(184)196-105)54(88(158)99(169)93(66)163)49-26(118(179)199-108)13-39(136)76(146)83(49)153/h1-13,40-42,59-60,94,100-108,124-169H,14-16H2/t40-,41+,42+,59+,60-,94+,100-,101+,102+,103+,104+,105-,106-,107-,108+/m0/s1 3D Structure for NP0073619 (Melasquanin C) | 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| Synonyms |
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| Chemical Formula | C123H80O76 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2773.9170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2772.23951 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (10S,11S)-10-[(14R,15R,19R)-19-[(11R,12R)-12-[(14R,15R,19S)-19-[(11R,12R)-12-[(14S,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (10S,11S)-10-[(14R,15R,19R)-19-[(11R,12R)-12-[(14R,15R,19S)-19-[(11R,12R)-12-[(14S,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]2[C@@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C([C@@H]3[C@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C35)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]4[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C([C@H]5[C@H]6OC(=O)C7=C(C(O)=C(O)C(O)=C57)C5=C(C=C(O)C(O)=C5O)C(=O)O[C@H]6[C@H]5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC[C@@H]5OC(=O)C5=CC(O)=C(O)C(O)=C5)=C4C(=O)OC[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C123H80O76/c124-27-1-17(2-28(125)67(27)137)109(170)188-40-14-185-112(173)20-7-33(130)70(140)77(147)43(20)44-21(8-34(131)71(141)78(44)148)113(174)191-100(40)106-103-59(57-63(121(182)194-103)52(86(156)97(167)91(57)161)47-24(116(177)197-106)11-37(134)74(144)81(47)151)55-61-50(84(154)95(165)89(55)159)45-22(9-35(132)72(142)79(45)149)114(175)192-101(41(15-186-119(61)180)189-110(171)18-3-29(126)68(138)30(127)4-18)107-104-60(58-64(122(183)195-104)53(87(157)98(168)92(58)162)48-25(117(178)198-107)12-38(135)75(145)82(48)152)56-62-51(85(155)96(166)90(56)160)46-23(10-36(133)73(143)80(46)150)115(176)193-102(42(16-187-120(62)181)190-111(172)19-5-31(128)69(139)32(129)6-19)108-105-94(164)66-65(123(184)196-105)54(88(158)99(169)93(66)163)49-26(118(179)199-108)13-39(136)76(146)83(49)153/h1-13,40-42,59-60,94,100-108,124-169H,14-16H2/t40-,41+,42+,59+,60-,94+,100-,101+,102+,103+,104+,105-,106-,107-,108+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OZFFIIWSYFMNRA-LIPDUBMOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic 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 | 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 | 162809946 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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