Showing NP-Card for Lambertianin C (NP0045281)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 19:17:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 19:17:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0045281 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lambertianin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0045281 (Lambertianin C)
Mrv0541 02241212112D
201224 0 0 0 0 999 V2000
-8.1223 6.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8368 5.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8368 4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1223 4.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4079 4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4079 5.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1223 3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8368 3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8368 2.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1223 1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4079 3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5513 4.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5513 1.8856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1223 1.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6934 4.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 3.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7414 3.9409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.5664 1.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6934 3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9789 3.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6934 2.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7004 5.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2039 4.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 4.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 3.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 3.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2039 3.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 3.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 3.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6755 6.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2664 3.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6789 3.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6789 4.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 10.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5714 10.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5714 9.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 9.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 9.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 10.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 8.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5714 8.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5714 7.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 6.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 7.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 8.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1431 10.8986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.7148 9.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6668 4.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7293 5.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 5.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1917 4.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 3.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.1418 3.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9668 4.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2542 6.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 6.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 5.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 5.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6667 5.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3153 6.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 8.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4293 8.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 7.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7078 10.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2043 9.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3793 9.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9668 8.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7293 9.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1827 11.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8716 16.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1571 15.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1571 14.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8716 14.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5860 14.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5860 15.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8716 13.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.4275 11.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.9010 11.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3005 13.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.7901 14.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9651 14.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.7900 13.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0045281 (Lambertianin C)
RDKit 3D
281304 0 0 0 0 0 0 0 0999 V2000
-2.9586 4.0016 7.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 3.3899 7.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 3.6672 5.8431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3176 4.6170 5.2862 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9899 4.1441 4.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7063 5.1468 3.5779 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5561 4.6052 2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0802 5.5366 1.6200 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1241 5.3922 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0045281 (Lambertianin C)
Mrv0541 02241212112D
201224 0 0 0 0 999 V2000
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138139 1 0 0 0 0
139140 2 0 0 0 0
138141 1 0 0 0 0
141142 2 0 0 0 0
141146 1 0 0 0 0
142143 1 0 0 0 0
143144 2 0 0 0 0
144145 1 0 0 0 0
145146 2 0 0 0 0
135147 1 0 0 0 0
136148 1 0 0 0 0
137149 1 0 0 0 0
142150 1 0 0 0 0
143151 1 0 0 0 0
144152 1 0 0 0 0
139153 1 0 0 0 0
146186 1 0 0 0 0
154155 1 0 0 0 0
154159 1 0 0 0 0
155156 1 0 0 0 0
157156 1 0 0 0 0
157158 1 0 0 0 0
158159 1 0 0 0 0
159200 1 1 0 0 0
158181 1 6 0 0 0
155160 1 1 0 0 0
156187 1 6 0 0 0
157180 1 1 0 0 0
160161 1 0 0 0 0
162163 2 0 0 0 0
162167 1 0 0 0 0
162174 1 0 0 0 0
163164 1 0 0 0 0
163175 1 0 0 0 0
164165 2 0 0 0 0
164176 1 0 0 0 0
165166 1 0 0 0 0
165168 1 0 0 0 0
166167 2 0 0 0 0
168169 2 0 0 0 0
168173 1 0 0 0 0
169170 1 0 0 0 0
169177 1 0 0 0 0
170171 2 0 0 0 0
170178 1 0 0 0 0
171172 1 0 0 0 0
171179 1 0 0 0 0
172173 2 0 0 0 0
166184 1 0 0 0 0
184180 1 0 0 0 0
173182 1 0 0 0 0
182181 1 0 0 0 0
184183 2 0 0 0 0
182185 2 0 0 0 0
153161 1 0 0 0 0
186187 1 0 0 0 0
186188 2 0 0 0 0
153189 2 0 0 0 0
190191 2 0 0 0 0
191192 1 0 0 0 0
192193 2 0 0 0 0
193194 1 0 0 0 0
194195 2 0 0 0 0
190195 1 0 0 0 0
195196 1 0 0 0 0
190197 1 0 0 0 0
194198 1 0 0 0 0
192199 1 0 0 0 0
199200 1 0 0 0 0
199201 2 0 0 0 0
145134 1 0 0 0 0
M END
> <DATABASE_ID>
NP0045281
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)O[C@@H]4O[C@@H]5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)O[C@@H]7O[C@@H]8COC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)O[C@H]8[C@@H]8OC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)O[C@@H]78)=C6C(=O)O[C@H]5[C@@H]5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@H]45)=C3C(=O)O[C@H]2[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]12
> <INCHI_IDENTIFIER>
InChI=1S/C123H80O78/c124-33-1-20(2-34(125)66(33)138)106(167)199-121-104-101(194-114(175)28-12-42(133)72(144)82(154)55(28)58-31(117(178)197-104)15-45(136)75(147)85(58)157)96-50(188-121)18-183-110(171)24-8-38(129)77(149)87(159)60(24)62-64(119(180)191-96)98(93(165)91(163)89(62)161)186-48-6-22(4-36(127)68(48)140)108(169)201-123-105-102(195-115(176)29-13-43(134)73(145)83(155)56(29)59-32(118(179)198-105)16-46(137)76(148)86(59)158)97-51(189-123)19-184-111(172)25-9-39(130)78(150)88(160)61(25)63-65(120(181)192-97)99(94(166)92(164)90(63)162)185-47-5-21(3-35(126)67(47)139)107(168)200-122-103-100(193-113(174)27-11-41(132)71(143)81(153)54(27)57-30(116(177)196-103)14-44(135)74(146)84(57)156)95-49(187-122)17-182-109(170)23-7-37(128)69(141)79(151)52(23)53-26(112(173)190-95)10-40(131)70(142)80(53)152/h1-16,49-51,95-97,100-105,121-166H,17-19H2/t49-,50-,51-,95-,96-,97-,100+,101+,102+,103-,104-,105-,121+,122+,123+/m1/s1
> <INCHI_KEY>
KPIIQBZSYJKNLJ-PDZZWESLSA-N
> <FORMULA>
C123H80O78
> <MOLECULAR_WEIGHT>
2805.9045
> <EXACT_MASS>
2804.229343076
> <JCHEM_ACCEPTOR_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
252.69643262571768
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
43
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,19R,20S,22R)-36-[5-({[(1R,2S,19R,20S,22R)-36-[5-({[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
4.42
> <JCHEM_LOGP>
10.276531254333333
> <ALOGPS_LOGS>
-2.54
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
24
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.420520250012984
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.60628659385527
> <JCHEM_PKA_STRONGEST_BASIC>
-6.413861922756078
> <JCHEM_POLAR_SURFACE_AREA>
1310.5400000000006
> <JCHEM_REFRACTIVITY>
635.1137000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.14e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,19R,20S,22R)-36-[5-({[(1R,2S,19R,20S,22R)-36-[5-({[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0045281 (Lambertianin C)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 -15.162 11.220 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -16.495 10.450 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -16.495 8.910 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -15.162 8.140 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -13.828 8.910 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -13.828 10.450 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -15.162 6.600 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -16.495 5.830 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -16.495 4.290 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -15.162 3.520 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -13.828 4.290 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -13.828 5.830 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -15.162 12.760 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 -17.829 11.220 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 -17.829 8.140 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -17.829 6.600 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -17.829 3.520 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -15.162 1.980 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -12.494 8.140 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -7.311 7.356 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -8.851 7.356 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.621 6.023 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.851 4.689 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.311 4.689 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.541 6.023 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.621 8.690 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -11.161 8.690 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -11.931 -0.646 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -11.161 -1.979 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.621 -1.979 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.851 -0.646 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.621 0.688 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -11.161 0.688 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.311 -0.646 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.541 -1.979 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.001 -1.979 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.231 -0.646 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.001 0.688 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.541 0.688 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -13.471 -0.646 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -11.931 -3.313 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -8.851 -3.313 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -7.311 -3.313 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -4.231 -3.313 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -2.691 -0.646 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -9.621 3.355 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -6.541 3.355 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.311 2.022 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -10.391 2.035 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -8.851 2.022 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -5.773 2.114 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -12.494 6.600 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -11.161 6.023 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -12.494 5.060 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -12.507 9.680 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.381 8.690 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.921 8.690 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.691 7.356 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.921 6.023 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.381 6.023 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.389 7.356 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 1.929 7.356 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 4.994 11.691 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 0.389 4.689 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.231 7.356 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -5.001 6.023 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -5.001 8.690 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 2.400 20.344 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 1.067 19.574 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 1.067 18.034 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 2.400 17.264 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 3.734 18.034 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 3.734 19.574 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 2.400 15.724 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 1.067 14.954 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 1.067 13.414 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 2.400 12.644 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 3.734 13.414 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 3.734 14.954 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 2.400 21.884 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -0.267 20.344 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -0.267 17.264 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -0.267 15.724 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -0.267 12.644 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 2.400 11.617 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 5.068 17.264 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 10.251 16.480 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 8.711 16.480 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 7.941 15.147 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 8.711 13.813 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 10.251 13.813 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 11.021 15.147 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 7.941 17.814 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 6.401 17.814 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 5.631 8.478 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 6.401 7.145 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 7.941 7.145 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 8.711 8.478 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 7.941 9.812 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 6.401 9.812 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 10.251 8.478 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 11.021 7.145 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 12.561 7.145 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 13.331 8.478 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 12.561 9.812 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 11.021 9.812 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 4.091 8.478 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 5.631 5.811 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 8.711 5.811 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 10.251 5.811 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 13.331 5.811 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 14.871 8.478 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 7.941 12.479 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 11.021 12.479 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 10.251 11.146 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 7.171 11.159 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 8.711 11.146 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 11.789 11.238 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 5.068 15.724 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 6.401 15.147 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 5.068 14.184 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 5.055 18.804 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 17.181 17.814 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 15.641 17.814 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 14.871 16.480 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 15.641 15.147 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 17.181 15.147 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 17.951 16.480 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 19.491 16.480 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 17.951 13.813 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 13.331 16.480 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 12.561 15.147 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 12.561 17.814 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 22.741 21.224 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 20.294 29.951 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 18.960 29.181 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 18.960 27.641 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 20.294 26.871 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 21.627 27.641 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 21.627 29.181 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 20.294 25.331 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 18.960 24.561 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 18.960 23.021 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 20.294 22.251 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 21.627 23.021 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 21.627 24.561 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 20.294 31.491 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 17.626 29.951 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 17.626 26.871 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 17.626 25.331 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 17.626 22.251 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 20.294 20.711 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 22.961 26.871 0.000 0.00 0.00 C+0 HETATM 154 O UNK 0 28.145 26.087 0.000 0.00 0.00 O+0 HETATM 155 C UNK 0 26.605 26.087 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 25.835 24.753 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 26.604 23.420 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 28.144 23.420 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 28.915 24.753 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 25.835 27.421 0.000 0.00 0.00 C+0 HETATM 161 O UNK 0 24.295 27.421 0.000 0.00 0.00 O+0 HETATM 162 C UNK 0 23.524 18.085 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 24.294 16.751 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 25.835 16.751 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 26.605 18.085 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 25.834 19.419 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 24.294 19.419 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 28.145 18.085 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 28.915 16.751 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 30.455 16.751 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 31.225 18.085 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 30.455 19.419 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 28.915 19.419 0.000 0.00 0.00 C+0 HETATM 174 O UNK 0 21.984 18.085 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 23.524 15.418 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 26.604 15.418 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 28.145 15.418 0.000 0.00 0.00 O+0 HETATM 178 O UNK 0 31.225 15.418 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 32.765 18.085 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 25.834 22.086 0.000 0.00 0.00 O+0 HETATM 181 O UNK 0 28.915 22.086 0.000 0.00 0.00 O+0 HETATM 182 C UNK 0 28.145 20.752 0.000 0.00 0.00 C+0 HETATM 183 O UNK 0 25.065 20.766 0.000 0.00 0.00 O+0 HETATM 184 C UNK 0 26.604 20.752 0.000 0.00 0.00 C+0 HETATM 185 O UNK 0 29.682 20.845 0.000 0.00 0.00 O+0 HETATM 186 C UNK 0 22.961 25.331 0.000 0.00 0.00 C+0 HETATM 187 O UNK 0 24.295 24.753 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 22.961 23.791 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 22.948 28.411 0.000 0.00 0.00 O+0 HETATM 190 C UNK 0 35.075 27.421 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 33.535 27.421 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 32.765 26.087 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 33.535 24.753 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 35.075 24.753 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 35.845 26.087 0.000 0.00 0.00 C+0 HETATM 196 O UNK 0 37.385 26.087 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 35.845 28.755 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 35.845 23.420 0.000 0.00 0.00 O+0 HETATM 199 C UNK 0 31.225 26.087 0.000 0.00 0.00 C+0 HETATM 200 O UNK 0 30.455 24.753 0.000 0.00 0.00 O+0 HETATM 201 O UNK 0 30.455 27.421 0.000 0.00 0.00 O+0 CONECT 1 2 6 13 CONECT 2 1 3 14 CONECT 3 2 4 15 CONECT 4 3 5 7 CONECT 5 4 6 19 CONECT 6 1 5 CONECT 7 4 8 12 CONECT 8 7 9 16 CONECT 9 8 10 17 CONECT 10 9 11 18 CONECT 11 10 12 CONECT 12 7 11 52 CONECT 13 1 CONECT 14 2 CONECT 15 3 CONECT 16 8 CONECT 17 9 CONECT 18 10 CONECT 19 5 27 55 CONECT 20 21 25 CONECT 21 20 22 26 CONECT 22 21 23 53 CONECT 23 22 24 46 CONECT 24 23 25 47 CONECT 25 20 24 66 CONECT 26 21 27 CONECT 27 26 19 CONECT 28 29 33 40 CONECT 29 28 30 41 CONECT 30 29 31 42 CONECT 31 30 32 34 CONECT 32 31 33 50 CONECT 33 28 32 CONECT 34 31 35 39 CONECT 35 34 36 43 CONECT 36 35 37 44 CONECT 37 36 38 45 CONECT 38 37 39 CONECT 39 34 38 48 CONECT 40 28 CONECT 41 29 CONECT 42 30 CONECT 43 35 CONECT 44 36 CONECT 45 37 CONECT 46 23 50 CONECT 47 24 48 CONECT 48 39 47 51 CONECT 49 50 CONECT 50 32 46 49 CONECT 51 48 CONECT 52 12 53 54 CONECT 53 22 52 CONECT 54 52 CONECT 55 19 CONECT 56 57 61 63 CONECT 57 56 58 CONECT 58 57 59 65 CONECT 59 58 60 CONECT 60 59 61 64 CONECT 61 60 56 62 CONECT 62 61 CONECT 63 56 78 CONECT 64 60 CONECT 65 58 66 67 CONECT 66 25 65 CONECT 67 65 CONECT 68 69 73 80 CONECT 69 68 70 81 CONECT 70 69 71 82 CONECT 71 70 72 74 CONECT 72 71 73 86 CONECT 73 68 72 CONECT 74 71 75 79 CONECT 75 74 76 83 CONECT 76 75 77 84 CONECT 77 76 78 85 CONECT 78 77 79 63 CONECT 79 74 78 119 CONECT 80 68 CONECT 81 69 CONECT 82 70 CONECT 83 75 CONECT 84 76 CONECT 85 77 CONECT 86 72 94 122 CONECT 87 88 92 CONECT 88 87 89 93 CONECT 89 88 90 120 CONECT 90 89 91 113 CONECT 91 90 92 114 CONECT 92 87 91 132 CONECT 93 88 94 CONECT 94 93 86 CONECT 95 96 100 107 CONECT 96 95 97 108 CONECT 97 96 98 109 CONECT 98 97 99 101 CONECT 99 98 100 117 CONECT 100 95 99 CONECT 101 98 102 106 CONECT 102 101 103 110 CONECT 103 102 104 111 CONECT 104 103 105 112 CONECT 105 104 106 CONECT 106 101 105 115 CONECT 107 95 CONECT 108 96 CONECT 109 97 CONECT 110 102 CONECT 111 103 CONECT 112 104 CONECT 113 90 117 CONECT 114 91 115 CONECT 115 106 114 118 CONECT 116 117 CONECT 117 99 113 116 CONECT 118 115 CONECT 119 79 120 121 CONECT 120 89 119 CONECT 121 119 CONECT 122 86 CONECT 123 124 128 134 CONECT 124 123 125 CONECT 125 124 126 131 CONECT 126 125 127 CONECT 127 126 128 130 CONECT 128 127 123 129 CONECT 129 128 CONECT 130 127 CONECT 131 125 132 133 CONECT 132 92 131 CONECT 133 131 CONECT 134 123 145 CONECT 135 136 140 147 CONECT 136 135 137 148 CONECT 137 136 138 149 CONECT 138 137 139 141 CONECT 139 138 140 153 CONECT 140 135 139 CONECT 141 138 142 146 CONECT 142 141 143 150 CONECT 143 142 144 151 CONECT 144 143 145 152 CONECT 145 144 146 134 CONECT 146 141 145 186 CONECT 147 135 CONECT 148 136 CONECT 149 137 CONECT 150 142 CONECT 151 143 CONECT 152 144 CONECT 153 139 161 189 CONECT 154 155 159 CONECT 155 154 156 160 CONECT 156 155 157 187 CONECT 157 156 158 180 CONECT 158 157 159 181 CONECT 159 154 158 200 CONECT 160 155 161 CONECT 161 160 153 CONECT 162 163 167 174 CONECT 163 162 164 175 CONECT 164 163 165 176 CONECT 165 164 166 168 CONECT 166 165 167 184 CONECT 167 162 166 CONECT 168 165 169 173 CONECT 169 168 170 177 CONECT 170 169 171 178 CONECT 171 170 172 179 CONECT 172 171 173 CONECT 173 168 172 182 CONECT 174 162 CONECT 175 163 CONECT 176 164 CONECT 177 169 CONECT 178 170 CONECT 179 171 CONECT 180 157 184 CONECT 181 158 182 CONECT 182 173 181 185 CONECT 183 184 CONECT 184 166 180 183 CONECT 185 182 CONECT 186 146 187 188 CONECT 187 156 186 CONECT 188 186 CONECT 189 153 CONECT 190 191 195 197 CONECT 191 190 192 CONECT 192 191 193 199 CONECT 193 192 194 CONECT 194 193 195 198 CONECT 195 194 190 196 CONECT 196 195 CONECT 197 190 CONECT 198 194 CONECT 199 192 200 201 CONECT 200 159 199 CONECT 201 199 MASTER 0 0 0 0 0 0 0 0 201 0 448 0 END SMILES for NP0045281 (Lambertianin C)OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)O[C@@H]4O[C@@H]5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)O[C@@H]7O[C@@H]8COC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)O[C@H]8[C@@H]8OC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)O[C@@H]78)=C6C(=O)O[C@H]5[C@@H]5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@H]45)=C3C(=O)O[C@H]2[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]12 INCHI for NP0045281 (Lambertianin C)InChI=1S/C123H80O78/c124-33-1-20(2-34(125)66(33)138)106(167)199-121-104-101(194-114(175)28-12-42(133)72(144)82(154)55(28)58-31(117(178)197-104)15-45(136)75(147)85(58)157)96-50(188-121)18-183-110(171)24-8-38(129)77(149)87(159)60(24)62-64(119(180)191-96)98(93(165)91(163)89(62)161)186-48-6-22(4-36(127)68(48)140)108(169)201-123-105-102(195-115(176)29-13-43(134)73(145)83(155)56(29)59-32(118(179)198-105)16-46(137)76(148)86(59)158)97-51(189-123)19-184-111(172)25-9-39(130)78(150)88(160)61(25)63-65(120(181)192-97)99(94(166)92(164)90(63)162)185-47-5-21(3-35(126)67(47)139)107(168)200-122-103-100(193-113(174)27-11-41(132)71(143)81(153)54(27)57-30(116(177)196-103)14-44(135)74(146)84(57)156)95-49(187-122)17-182-109(170)23-7-37(128)69(141)79(151)52(23)53-26(112(173)190-95)10-40(131)70(142)80(53)152/h1-16,49-51,95-97,100-105,121-166H,17-19H2/t49-,50-,51-,95-,96-,97-,100+,101+,102+,103-,104-,105-,121+,122+,123+/m1/s1 3D Structure for NP0045281 (Lambertianin C) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C123H80O78 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2805.9045 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2804.22934 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,19R,20S,22R)-36-[5-({[(1R,2S,19R,20S,22R)-36-[5-({[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,19R,20S,22R)-36-[5-({[(1R,2S,19R,20S,22R)-36-[5-({[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)O[C@@H]4O[C@@H]5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)O[C@@H]7O[C@@H]8COC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)O[C@H]8[C@@H]8OC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)O[C@@H]78)=C6C(=O)O[C@H]5[C@@H]5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@H]45)=C3C(=O)O[C@H]2[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C123H80O78/c124-33-1-20(2-34(125)66(33)138)106(167)199-121-104-101(194-114(175)28-12-42(133)72(144)82(154)55(28)58-31(117(178)197-104)15-45(136)75(147)85(58)157)96-50(188-121)18-183-110(171)24-8-38(129)77(149)87(159)60(24)62-64(119(180)191-96)98(93(165)91(163)89(62)161)186-48-6-22(4-36(127)68(48)140)108(169)201-123-105-102(195-115(176)29-13-43(134)73(145)83(155)56(29)59-32(118(179)198-105)16-46(137)76(148)86(59)158)97-51(189-123)19-184-111(172)25-9-39(130)78(150)88(160)61(25)63-65(120(181)192-97)99(94(166)92(164)90(63)162)185-47-5-21(3-35(126)67(47)139)107(168)200-122-103-100(193-113(174)27-11-41(132)71(143)81(153)54(27)57-30(116(177)196-103)14-44(135)74(146)84(57)156)95-49(187-122)17-182-109(170)23-7-37(128)69(141)79(151)52(23)53-26(112(173)190-95)10-40(131)70(142)80(53)152/h1-16,49-51,95-97,100-105,121-166H,17-19H2/t49-,50-,51-,95-,96-,97-,100+,101+,102+,103-,104-,105-,121+,122+,123+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KPIIQBZSYJKNLJ-PDZZWESLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 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 | FDB000234 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Lambertianin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 23651312 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
