Showing NP-Card for Macrolobin A (NP0030574)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:53:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:58:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030574 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Macrolobin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Macrolobin A is found in Pentaclethra macroloba. Macrolobin A was first documented in 2004 (Viana, F. A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030574 (Macrolobin A)
Mrv1652306192123533D
224235 0 0 0 0 999 V2000
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1109 1 0 0 0 0
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2112 1 6 0 0 0
70189 1 6 0 0 0
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108224 1 0 0 0 0
81198 1 6 0 0 0
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24137 1 0 0 0 0
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39157 1 0 0 0 0
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18129 1 0 0 0 0
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49169 1 0 0 0 0
50170 1 0 0 0 0
58176 1 0 0 0 0
58177 1 0 0 0 0
59178 1 0 0 0 0
M END
3D MOL for NP0030574 (Macrolobin A)
RDKit 3D
224235 0 0 0 0 0 0 0 0999 V2000
9.2872 3.3155 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1026 2.3627 0.4149 C 0 0 2 0 0 0 0 0 0 0 0 0
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58177 1 0
59178 1 0
M END
3D SDF for NP0030574 (Macrolobin A)
Mrv1652306192123533D
224235 0 0 0 0 999 V2000
9.2872 3.3155 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1026 2.3627 0.4149 C 0 0 2 0 0 0 0 0 0 0 0 0
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4113 1 6 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
1111 1 0 0 0 0
2112 1 6 0 0 0
70189 1 6 0 0 0
72191 1 6 0 0 0
108224 1 0 0 0 0
81198 1 6 0 0 0
86203 1 1 0 0 0
87204 1 0 0 0 0
88205 1 6 0 0 0
89206 1 0 0 0 0
90207 1 1 0 0 0
84200 1 0 0 0 0
84201 1 0 0 0 0
83199 1 1 0 0 0
92208 1 1 0 0 0
97213 1 6 0 0 0
98214 1 0 0 0 0
99215 1 1 0 0 0
100216 1 0 0 0 0
101217 1 6 0 0 0
102218 1 0 0 0 0
95210 1 0 0 0 0
95211 1 0 0 0 0
94209 1 1 0 0 0
85202 1 0 0 0 0
96212 1 0 0 0 0
74192 1 6 0 0 0
79197 1 1 0 0 0
103219 1 6 0 0 0
104220 1 0 0 0 0
105221 1 1 0 0 0
106222 1 0 0 0 0
77194 1 0 0 0 0
77195 1 0 0 0 0
76193 1 6 0 0 0
78196 1 0 0 0 0
7115 1 6 0 0 0
44165 1 6 0 0 0
68187 1 6 0 0 0
69188 1 0 0 0 0
6114 1 1 0 0 0
43163 1 0 0 0 0
43164 1 0 0 0 0
10117 1 0 0 0 0
10118 1 0 0 0 0
9116 1 1 0 0 0
11119 1 0 0 0 0
11120 1 0 0 0 0
15125 1 0 0 0 0
15126 1 0 0 0 0
16127 1 0 0 0 0
16128 1 0 0 0 0
21135 1 0 0 0 0
20133 1 0 0 0 0
20134 1 0 0 0 0
35152 1 0 0 0 0
35153 1 0 0 0 0
34150 1 0 0 0 0
34151 1 0 0 0 0
29147 1 0 0 0 0
29148 1 0 0 0 0
28145 1 0 0 0 0
28146 1 0 0 0 0
24137 1 0 0 0 0
24138 1 0 0 0 0
39157 1 0 0 0 0
39158 1 0 0 0 0
39159 1 0 0 0 0
13121 1 0 0 0 0
13122 1 0 0 0 0
13123 1 0 0 0 0
18129 1 0 0 0 0
18130 1 0 0 0 0
18131 1 0 0 0 0
26139 1 0 0 0 0
26140 1 0 0 0 0
26141 1 0 0 0 0
40160 1 0 0 0 0
40161 1 0 0 0 0
37154 1 0 0 0 0
37155 1 0 0 0 0
37156 1 0 0 0 0
27142 1 0 0 0 0
27143 1 0 0 0 0
27144 1 0 0 0 0
41162 1 0 0 0 0
33149 1 0 0 0 0
49168 1 0 0 0 0
49169 1 0 0 0 0
50170 1 0 0 0 0
58176 1 0 0 0 0
58177 1 0 0 0 0
59178 1 0 0 0 0
M END
> <DATABASE_ID>
NP0030574
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C71H116O37/c1-26-38(78)54(105-60-50(90)47(87)53(33(23-76)101-60)104-64-57(46(86)41(81)31(21-74)100-64)108-59-49(89)45(85)40(80)30(20-73)98-59)51(91)61(96-26)107-56-43(83)34(102-62-52(92)55(42(82)32(22-75)99-62)106-58-48(88)44(84)39(79)29(19-72)97-58)24-95-63(56)103-37-11-12-67(4)35(68(37,5)25-77)10-13-70(7)36(67)9-8-27-28-18-66(2,3)14-16-71(28,65(93)94)17-15-69(27,70)6/h8,26,28-64,72-92H,9-25H2,1-7H3,(H,93,94)/t26-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,64-,67-,68-,69+,70+,71-/m0/s1
> <INCHI_KEY>
DUGDIOPFLWUEBN-WYPXYAKMSA-N
> <FORMULA>
C71H116O37
> <MOLECULAR_WEIGHT>
1561.672
> <EXACT_MASS>
1560.719544675
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_ATOM_COUNT>
224
> <JCHEM_AVERAGE_POLARIZABILITY>
159.6825663950861
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
-0.20
> <JCHEM_LOGP>
-5.404542334333332
> <ALOGPS_LOGS>
-2.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.626766582555025
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259135658605
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6855121029872144
> <JCHEM_POLAR_SURFACE_AREA>
591.3500000000003
> <JCHEM_REFRACTIVITY>
354.7860999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.31e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030574 (Macrolobin A)
RDKit 3D
224235 0 0 0 0 0 0 0 0999 V2000
9.2872 3.3155 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1026 2.3627 0.4149 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9148 3.1170 0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7206 2.3174 0.1914 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8023 1.2754 -0.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5407 0.6570 -1.1217 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7904 1.4821 -2.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3873 1.5878 -1.9414 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0272 2.4840 -0.8873 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9155 3.9134 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7946 4.1037 -2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 3.3601 -2.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6294 2.1506 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 2.9166 -0.6043 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8892 2.3538 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9704 3.4286 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1541 4.0200 -1.6914 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8690 2.9286 -2.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 4.3897 -2.3074 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9211 4.9006 -3.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1159 5.7837 -3.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0985 6.0166 -3.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 6.9101 -3.4990 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9887 8.3898 -3.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1237 9.3621 -3.5331 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2440 9.4955 -5.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8002 10.7577 -2.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4423 8.8663 -2.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7755 7.4247 -3.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6487 6.4040 -2.9881 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0487 5.1440 -3.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6557 4.8060 -4.8741 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0000 4.4089 -3.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5613 6.1174 -1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5047 5.0553 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0701 5.3779 -1.6651 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4808 6.4534 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7085 2.0242 -0.1692 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4484 0.5186 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9377 2.2312 1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 1.4208 1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9954 0.9046 -3.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 -0.3879 -3.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8161 -1.3624 -2.5093 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7234 -1.6927 -1.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 -2.8091 -2.0966 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3161 -2.4831 -3.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 -3.5654 -3.8423 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0265 -3.1796 -5.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 -4.2921 -5.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 -3.8927 -2.8848 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3911 -4.9642 -3.4389 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0551 -4.2481 -1.4929 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0991 -4.3439 -0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8502 -5.5548 -0.5477 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0656 -5.3011 -1.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9826 -4.4123 -0.5967 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0437 -3.0616 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1294 -2.2503 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7120 -4.1993 0.9021 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8675 -3.6412 1.5459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3399 -5.5334 1.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1676 -5.3187 2.9460 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 -6.0983 0.8844 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2045 -7.5287 0.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9108 -3.1502 -1.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5736 -3.5906 0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9164 -0.7392 -1.6489 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2059 -1.6032 -0.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5342 1.8006 1.6310 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3531 2.9159 2.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7495 0.9407 2.0242 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6916 0.5602 3.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 -0.6960 3.6357 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6563 -0.6270 3.3378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9988 -1.8834 3.5886 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5582 -1.7860 3.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5568 -1.4584 1.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0515 -2.2139 5.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4185 -3.4731 5.3355 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3646 -3.4115 6.3192 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8819 -2.8476 7.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 -2.9974 8.7097 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9920 -3.7173 9.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4909 -4.9410 9.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7466 -3.6783 8.5028 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1201 -2.7611 7.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 -4.9560 7.6643 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1497 -6.0888 8.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 -4.8566 6.5089 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2462 -5.3032 5.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1415 -6.7299 5.1876 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4316 -7.3131 5.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3740 -8.7391 4.9276 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8151 -9.2622 4.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8367 -10.6782 4.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 -9.1664 3.6954 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3709 -10.5853 3.6193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 -8.5237 3.7302 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5082 -8.8009 2.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 -7.0175 3.9561 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0522 -6.4590 4.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5332 -2.3010 5.5092 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6909 -2.5103 6.9233 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2674 -1.0174 5.1233 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6657 -1.1737 5.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0613 1.7195 1.8124 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1883 0.8502 2.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2965 3.7730 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2117 4.1366 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2397 2.7995 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2246 1.5886 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9168 3.0119 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9362 0.5438 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2149 2.4885 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8354 2.4858 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 4.6000 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 4.2250 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6348 5.1859 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1606 3.7998 -3.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3226 1.6207 -3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 1.4039 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 2.4457 -4.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4072 3.8537 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 1.4725 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8513 2.0263 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6914 4.2052 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 3.0123 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7148 2.4827 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2553 3.3158 -3.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 2.0919 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4131 5.2614 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 5.4583 -4.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 4.0704 -4.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1765 6.2329 -4.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3119 6.8748 -4.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0571 8.7058 -3.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8076 8.4948 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4759 8.5461 -5.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0367 10.2028 -5.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3087 9.8664 -5.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7046 10.7310 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8577 11.1418 -3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5890 11.4777 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2715 9.5145 -3.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3918 8.9463 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0354 7.3896 -4.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6939 7.1301 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1558 3.6677 -3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5286 5.7671 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3445 7.0352 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8703 4.1118 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4835 4.9082 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1597 7.2974 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 6.0719 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5378 6.8752 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3473 0.1493 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 -0.0633 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 0.2705 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1816 3.2781 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 1.9622 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2722 1.7841 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -0.2580 -3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 -0.7835 -4.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1984 -2.2937 -2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6292 -3.6614 -2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 -4.4520 -3.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7248 -2.3848 -5.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0030574 (Macrolobin A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 9.287 3.316 0.282 0.00 0.00 C+0 HETATM 2 C UNK 0 8.103 2.363 0.415 0.00 0.00 C+0 HETATM 3 O UNK 0 6.915 3.117 0.147 0.00 0.00 O+0 HETATM 4 C UNK 0 5.721 2.317 0.191 0.00 0.00 C+0 HETATM 5 O UNK 0 5.802 1.275 -0.769 0.00 0.00 O+0 HETATM 6 C UNK 0 4.541 0.657 -1.122 0.00 0.00 C+0 HETATM 7 C UNK 0 3.790 1.482 -2.203 0.00 0.00 C+0 HETATM 8 O UNK 0 2.387 1.588 -1.941 0.00 0.00 O+0 HETATM 9 C UNK 0 2.027 2.484 -0.887 0.00 0.00 C+0 HETATM 10 C UNK 0 1.916 3.913 -1.420 0.00 0.00 C+0 HETATM 11 C UNK 0 0.795 4.104 -2.443 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.546 3.360 -2.110 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.629 2.151 -3.073 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.521 2.917 -0.604 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.889 2.354 -0.168 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.970 3.429 -0.268 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.154 4.020 -1.691 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.869 2.929 -2.550 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.750 4.390 -2.307 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.921 4.901 -3.756 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.116 5.784 -3.966 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.098 6.017 -3.071 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.273 6.910 -3.499 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.989 8.390 -3.150 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.124 9.362 -3.533 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.244 9.495 -5.063 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.800 10.758 -2.964 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.442 8.866 -2.913 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.776 7.425 -3.287 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.649 6.404 -2.988 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.049 5.144 -3.769 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.656 4.806 -4.874 0.00 0.00 O+0 HETATM 33 O UNK 0 -8.000 4.409 -3.157 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.561 6.117 -1.474 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.505 5.055 -1.151 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.070 5.378 -1.665 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.481 6.453 -0.702 0.00 0.00 C+0 HETATM 38 C UNK 0 0.709 2.024 -0.169 0.00 0.00 C+0 HETATM 39 C UNK 0 0.448 0.519 -0.378 0.00 0.00 C+0 HETATM 40 C UNK 0 0.938 2.231 1.367 0.00 0.00 C+0 HETATM 41 O UNK 0 2.018 1.421 1.844 0.00 0.00 O+0 HETATM 42 O UNK 0 3.995 0.905 -3.498 0.00 0.00 O+0 HETATM 43 C UNK 0 3.389 -0.388 -3.620 0.00 0.00 C+0 HETATM 44 C UNK 0 3.816 -1.362 -2.509 0.00 0.00 C+0 HETATM 45 O UNK 0 2.723 -1.693 -1.631 0.00 0.00 O+0 HETATM 46 C UNK 0 1.950 -2.809 -2.097 0.00 0.00 C+0 HETATM 47 O UNK 0 1.316 -2.483 -3.326 0.00 0.00 O+0 HETATM 48 C UNK 0 0.542 -3.565 -3.842 0.00 0.00 C+0 HETATM 49 C UNK 0 0.027 -3.180 -5.237 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.538 -4.292 -5.923 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.619 -3.893 -2.885 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.391 -4.964 -3.439 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.055 -4.248 -1.493 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.099 -4.344 -0.501 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.850 -5.555 -0.548 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.066 -5.301 -1.258 0.00 0.00 O+0 HETATM 57 C UNK 0 -3.983 -4.412 -0.597 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.044 -3.062 -1.328 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.129 -2.250 -0.890 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.712 -4.199 0.902 0.00 0.00 C+0 HETATM 61 O UNK 0 -4.867 -3.641 1.546 0.00 0.00 O+0 HETATM 62 C UNK 0 -3.340 -5.533 1.533 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.168 -5.319 2.946 0.00 0.00 O+0 HETATM 64 C UNK 0 -2.071 -6.098 0.884 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.204 -7.529 0.849 0.00 0.00 O+0 HETATM 66 C UNK 0 0.911 -3.150 -1.012 0.00 0.00 C+0 HETATM 67 O UNK 0 1.574 -3.591 0.187 0.00 0.00 O+0 HETATM 68 C UNK 0 4.916 -0.739 -1.649 0.00 0.00 C+0 HETATM 69 O UNK 0 5.206 -1.603 -0.526 0.00 0.00 O+0 HETATM 70 C UNK 0 5.534 1.801 1.631 0.00 0.00 C+0 HETATM 71 O UNK 0 5.353 2.916 2.525 0.00 0.00 O+0 HETATM 72 C UNK 0 6.750 0.941 2.024 0.00 0.00 C+0 HETATM 73 O UNK 0 6.692 0.560 3.410 0.00 0.00 O+0 HETATM 74 C UNK 0 6.048 -0.696 3.636 0.00 0.00 C+0 HETATM 75 O UNK 0 4.656 -0.627 3.338 0.00 0.00 O+0 HETATM 76 C UNK 0 3.999 -1.883 3.589 0.00 0.00 C+0 HETATM 77 C UNK 0 2.558 -1.786 3.077 0.00 0.00 C+0 HETATM 78 O UNK 0 2.557 -1.458 1.680 0.00 0.00 O+0 HETATM 79 C UNK 0 4.051 -2.214 5.094 0.00 0.00 C+0 HETATM 80 O UNK 0 3.418 -3.473 5.335 0.00 0.00 O+0 HETATM 81 C UNK 0 2.365 -3.412 6.319 0.00 0.00 C+0 HETATM 82 O UNK 0 2.882 -2.848 7.519 0.00 0.00 O+0 HETATM 83 C UNK 0 2.107 -2.997 8.710 0.00 0.00 C+0 HETATM 84 C UNK 0 2.992 -3.717 9.734 0.00 0.00 C+0 HETATM 85 O UNK 0 3.491 -4.941 9.190 0.00 0.00 O+0 HETATM 86 C UNK 0 0.747 -3.678 8.503 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.120 -2.761 7.810 0.00 0.00 O+0 HETATM 88 C UNK 0 0.841 -4.956 7.664 0.00 0.00 C+0 HETATM 89 O UNK 0 1.150 -6.089 8.493 0.00 0.00 O+0 HETATM 90 C UNK 0 1.855 -4.857 6.509 0.00 0.00 C+0 HETATM 91 O UNK 0 1.246 -5.303 5.277 0.00 0.00 O+0 HETATM 92 C UNK 0 1.141 -6.730 5.188 0.00 0.00 C+0 HETATM 93 O UNK 0 2.432 -7.313 5.032 0.00 0.00 O+0 HETATM 94 C UNK 0 2.374 -8.739 4.928 0.00 0.00 C+0 HETATM 95 C UNK 0 3.815 -9.262 4.852 0.00 0.00 C+0 HETATM 96 O UNK 0 3.837 -10.678 4.689 0.00 0.00 O+0 HETATM 97 C UNK 0 1.556 -9.166 3.695 0.00 0.00 C+0 HETATM 98 O UNK 0 1.371 -10.585 3.619 0.00 0.00 O+0 HETATM 99 C UNK 0 0.165 -8.524 3.730 0.00 0.00 C+0 HETATM 100 O UNK 0 -0.508 -8.801 2.487 0.00 0.00 O+0 HETATM 101 C UNK 0 0.262 -7.018 3.956 0.00 0.00 C+0 HETATM 102 O UNK 0 -1.052 -6.459 4.141 0.00 0.00 O+0 HETATM 103 C UNK 0 5.533 -2.301 5.509 0.00 0.00 C+0 HETATM 104 O UNK 0 5.691 -2.510 6.923 0.00 0.00 O+0 HETATM 105 C UNK 0 6.267 -1.017 5.123 0.00 0.00 C+0 HETATM 106 O UNK 0 7.666 -1.174 5.424 0.00 0.00 O+0 HETATM 107 C UNK 0 8.061 1.720 1.812 0.00 0.00 C+0 HETATM 108 O UNK 0 9.188 0.850 2.003 0.00 0.00 O+0 HETATM 109 H UNK 0 9.297 3.773 -0.714 0.00 0.00 H+0 HETATM 110 H UNK 0 9.212 4.137 1.003 0.00 0.00 H+0 HETATM 111 H UNK 0 10.240 2.800 0.435 0.00 0.00 H+0 HETATM 112 H UNK 0 8.225 1.589 -0.353 0.00 0.00 H+0 HETATM 113 H UNK 0 4.917 3.012 -0.065 0.00 0.00 H+0 HETATM 114 H UNK 0 3.936 0.544 -0.218 0.00 0.00 H+0 HETATM 115 H UNK 0 4.215 2.489 -2.269 0.00 0.00 H+0 HETATM 116 H UNK 0 2.835 2.486 -0.154 0.00 0.00 H+0 HETATM 117 H UNK 0 1.755 4.600 -0.579 0.00 0.00 H+0 HETATM 118 H UNK 0 2.857 4.225 -1.888 0.00 0.00 H+0 HETATM 119 H UNK 0 0.635 5.186 -2.524 0.00 0.00 H+0 HETATM 120 H UNK 0 1.161 3.800 -3.433 0.00 0.00 H+0 HETATM 121 H UNK 0 0.323 1.621 -3.146 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.362 1.404 -2.769 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.858 2.446 -4.099 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.407 3.854 -0.035 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.173 1.472 -0.751 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.851 2.026 0.876 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.691 4.205 0.448 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.917 3.012 0.098 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.715 2.483 -2.016 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.255 3.316 -3.497 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.222 2.092 -2.797 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.413 5.261 -1.730 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.029 5.458 -4.062 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.029 4.070 -4.459 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.176 6.233 -4.956 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.312 6.875 -4.597 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.057 8.706 -3.639 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.808 8.495 -2.077 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.476 8.546 -5.553 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.037 10.203 -5.332 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.309 9.866 -5.498 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.705 10.731 -1.873 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.858 11.142 -3.370 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.589 11.478 -3.210 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.271 9.515 -3.225 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.392 8.946 -1.820 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.035 7.390 -4.353 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.694 7.130 -2.761 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.156 3.668 -3.780 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.529 5.767 -1.091 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.345 7.035 -0.917 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.870 4.112 -1.560 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.484 4.908 -0.063 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.160 7.297 -0.562 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.316 6.072 0.308 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.538 6.875 -1.063 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.347 0.149 0.278 0.00 0.00 H+0 HETATM 158 H UNK 0 1.343 -0.063 -0.147 0.00 0.00 H+0 HETATM 159 H UNK 0 0.168 0.271 -1.402 0.00 0.00 H+0 HETATM 160 H UNK 0 1.182 3.278 1.581 0.00 0.00 H+0 HETATM 161 H UNK 0 0.053 1.962 1.950 0.00 0.00 H+0 HETATM 162 H UNK 0 2.272 1.784 2.715 0.00 0.00 H+0 HETATM 163 H UNK 0 2.304 -0.258 -3.678 0.00 0.00 H+0 HETATM 164 H UNK 0 3.717 -0.784 -4.587 0.00 0.00 H+0 HETATM 165 H UNK 0 4.198 -2.294 -2.946 0.00 0.00 H+0 HETATM 166 H UNK 0 2.629 -3.661 -2.232 0.00 0.00 H+0 HETATM 167 H UNK 0 1.181 -4.452 -3.961 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.725 -2.385 -5.173 0.00 0.00 H+0 HETATM 169 H UNK 0 0.847 -2.789 -5.848 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.106 -4.764 -5.276 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.282 -3.024 -2.793 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.195 -5.063 -2.883 0.00 0.00 H+0 HETATM 173 H UNK 0 0.480 -5.207 -1.521 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.308 -6.322 -1.113 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.975 -4.870 -0.700 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.152 -3.219 -2.407 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.116 -2.499 -1.184 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.276 -2.441 0.062 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.903 -3.477 1.067 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.739 -3.849 2.497 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.178 -6.236 1.445 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.689 -6.102 3.298 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.187 -5.869 1.488 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.629 -7.898 1.558 0.00 0.00 H+0 HETATM 185 H UNK 0 0.329 -2.262 -0.742 0.00 0.00 H+0 HETATM 186 H UNK 0 1.952 -2.780 0.600 0.00 0.00 H+0 HETATM 187 H UNK 0 5.844 -0.678 -2.232 0.00 0.00 H+0 HETATM 188 H UNK 0 4.333 -1.827 -0.138 0.00 0.00 H+0 HETATM 189 H UNK 0 4.628 1.201 1.710 0.00 0.00 H+0 HETATM 190 H UNK 0 6.056 3.562 2.325 0.00 0.00 H+0 HETATM 191 H UNK 0 6.787 0.036 1.403 0.00 0.00 H+0 HETATM 192 H UNK 0 6.538 -1.456 3.013 0.00 0.00 H+0 HETATM 193 H UNK 0 4.503 -2.661 2.998 0.00 0.00 H+0 HETATM 194 H UNK 0 2.032 -2.738 3.192 0.00 0.00 H+0 HETATM 195 H UNK 0 1.995 -1.009 3.605 0.00 0.00 H+0 HETATM 196 H UNK 0 2.602 -0.475 1.655 0.00 0.00 H+0 HETATM 197 H UNK 0 3.568 -1.406 5.660 0.00 0.00 H+0 HETATM 198 H UNK 0 1.576 -2.769 5.910 0.00 0.00 H+0 HETATM 199 H UNK 0 1.927 -1.982 9.084 0.00 0.00 H+0 HETATM 200 H UNK 0 2.441 -3.941 10.652 0.00 0.00 H+0 HETATM 201 H UNK 0 3.859 -3.100 9.995 0.00 0.00 H+0 HETATM 202 H UNK 0 4.157 -4.659 8.524 0.00 0.00 H+0 HETATM 203 H UNK 0 0.277 -3.894 9.470 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.368 -2.057 8.436 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.154 -5.164 7.253 0.00 0.00 H+0 HETATM 206 H UNK 0 2.061 -5.960 8.844 0.00 0.00 H+0 HETATM 207 H UNK 0 2.726 -5.494 6.707 0.00 0.00 H+0 HETATM 208 H UNK 0 0.653 -7.117 6.090 0.00 0.00 H+0 HETATM 209 H UNK 0 1.913 -9.159 5.832 0.00 0.00 H+0 HETATM 210 H UNK 0 4.357 -9.000 5.767 0.00 0.00 H+0 HETATM 211 H UNK 0 4.350 -8.804 4.013 0.00 0.00 H+0 HETATM 212 H UNK 0 4.771 -10.951 4.761 0.00 0.00 H+0 HETATM 213 H UNK 0 2.068 -8.859 2.775 0.00 0.00 H+0 HETATM 214 H UNK 0 2.231 -10.992 3.870 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.454 -8.984 4.510 0.00 0.00 H+0 HETATM 216 H UNK 0 -0.394 -9.768 2.362 0.00 0.00 H+0 HETATM 217 H UNK 0 0.682 -6.535 3.065 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.893 -5.528 4.405 0.00 0.00 H+0 HETATM 219 H UNK 0 6.005 -3.171 5.034 0.00 0.00 H+0 HETATM 220 H UNK 0 6.643 -2.361 7.093 0.00 0.00 H+0 HETATM 221 H UNK 0 5.912 -0.188 5.748 0.00 0.00 H+0 HETATM 222 H UNK 0 8.101 -0.388 5.031 0.00 0.00 H+0 HETATM 223 H UNK 0 8.139 2.495 2.584 0.00 0.00 H+0 HETATM 224 H UNK 0 9.126 0.128 1.353 0.00 0.00 H+0 CONECT 1 2 109 110 111 CONECT 2 3 107 1 112 CONECT 3 4 2 CONECT 4 70 3 5 113 CONECT 5 6 4 CONECT 6 7 68 5 114 CONECT 7 6 42 8 115 CONECT 8 9 7 CONECT 9 10 38 8 116 CONECT 10 9 11 117 118 CONECT 11 10 12 119 120 CONECT 12 11 14 19 13 CONECT 13 12 121 122 123 CONECT 14 38 12 15 124 CONECT 15 14 16 125 126 CONECT 16 15 17 127 128 CONECT 17 16 19 36 18 CONECT 18 17 129 130 131 CONECT 19 12 17 20 132 CONECT 20 19 21 133 134 CONECT 21 22 20 135 CONECT 22 21 36 23 CONECT 23 22 30 24 136 CONECT 24 23 25 137 138 CONECT 25 28 24 26 27 CONECT 26 25 139 140 141 CONECT 27 25 142 143 144 CONECT 28 29 25 145 146 CONECT 29 30 28 147 148 CONECT 30 34 23 29 31 CONECT 31 30 33 32 CONECT 32 31 CONECT 33 31 149 CONECT 34 35 30 150 151 CONECT 35 36 34 152 153 CONECT 36 17 22 35 37 CONECT 37 36 154 155 156 CONECT 38 9 14 39 40 CONECT 39 38 157 158 159 CONECT 40 38 41 160 161 CONECT 41 40 162 CONECT 42 43 7 CONECT 43 44 42 163 164 CONECT 44 68 43 45 165 CONECT 45 44 46 CONECT 46 66 47 45 166 CONECT 47 48 46 CONECT 48 51 47 49 167 CONECT 49 48 50 168 169 CONECT 50 49 170 CONECT 51 53 48 52 171 CONECT 52 51 172 CONECT 53 54 66 51 173 CONECT 54 55 53 CONECT 55 56 54 64 174 CONECT 56 57 55 CONECT 57 60 56 58 175 CONECT 58 57 59 176 177 CONECT 59 58 178 CONECT 60 57 61 62 179 CONECT 61 60 180 CONECT 62 63 64 60 181 CONECT 63 62 182 CONECT 64 65 55 62 183 CONECT 65 64 184 CONECT 66 46 53 67 185 CONECT 67 66 186 CONECT 68 6 44 69 187 CONECT 69 68 188 CONECT 70 72 4 71 189 CONECT 71 70 190 CONECT 72 73 107 70 191 CONECT 73 74 72 CONECT 74 75 73 105 192 CONECT 75 76 74 CONECT 76 79 75 77 193 CONECT 77 78 76 194 195 CONECT 78 77 196 CONECT 79 103 76 80 197 CONECT 80 79 81 CONECT 81 80 90 82 198 CONECT 82 83 81 CONECT 83 86 82 84 199 CONECT 84 85 83 200 201 CONECT 85 84 202 CONECT 86 88 83 87 203 CONECT 87 86 204 CONECT 88 90 86 89 205 CONECT 89 88 206 CONECT 90 81 88 91 207 CONECT 91 90 92 CONECT 92 101 93 91 208 CONECT 93 94 92 CONECT 94 97 93 95 209 CONECT 95 96 94 210 211 CONECT 96 95 212 CONECT 97 99 94 98 213 CONECT 98 97 214 CONECT 99 101 97 100 215 CONECT 100 99 216 CONECT 101 92 99 102 217 CONECT 102 101 218 CONECT 103 105 79 104 219 CONECT 104 103 220 CONECT 105 103 106 74 221 CONECT 106 105 222 CONECT 107 72 2 108 223 CONECT 108 107 224 CONECT 109 1 CONECT 110 1 CONECT 111 1 CONECT 112 2 CONECT 113 4 CONECT 114 6 CONECT 115 7 CONECT 116 9 CONECT 117 10 CONECT 118 10 CONECT 119 11 CONECT 120 11 CONECT 121 13 CONECT 122 13 CONECT 123 13 CONECT 124 14 CONECT 125 15 CONECT 126 15 CONECT 127 16 CONECT 128 16 CONECT 129 18 CONECT 130 18 CONECT 131 18 CONECT 132 19 CONECT 133 20 CONECT 134 20 CONECT 135 21 CONECT 136 23 CONECT 137 24 CONECT 138 24 CONECT 139 26 CONECT 140 26 CONECT 141 26 CONECT 142 27 CONECT 143 27 CONECT 144 27 CONECT 145 28 CONECT 146 28 CONECT 147 29 CONECT 148 29 CONECT 149 33 CONECT 150 34 CONECT 151 34 CONECT 152 35 CONECT 153 35 CONECT 154 37 CONECT 155 37 CONECT 156 37 CONECT 157 39 CONECT 158 39 CONECT 159 39 CONECT 160 40 CONECT 161 40 CONECT 162 41 CONECT 163 43 CONECT 164 43 CONECT 165 44 CONECT 166 46 CONECT 167 48 CONECT 168 49 CONECT 169 49 CONECT 170 50 CONECT 171 51 CONECT 172 52 CONECT 173 53 CONECT 174 55 CONECT 175 57 CONECT 176 58 CONECT 177 58 CONECT 178 59 CONECT 179 60 CONECT 180 61 CONECT 181 62 CONECT 182 63 CONECT 183 64 CONECT 184 65 CONECT 185 66 CONECT 186 67 CONECT 187 68 CONECT 188 69 CONECT 189 70 CONECT 190 71 CONECT 191 72 CONECT 192 74 CONECT 193 76 CONECT 194 77 CONECT 195 77 CONECT 196 78 CONECT 197 79 CONECT 198 81 CONECT 199 83 CONECT 200 84 CONECT 201 84 CONECT 202 85 CONECT 203 86 CONECT 204 87 CONECT 205 88 CONECT 206 89 CONECT 207 90 CONECT 208 92 CONECT 209 94 CONECT 210 95 CONECT 211 95 CONECT 212 96 CONECT 213 97 CONECT 214 98 CONECT 215 99 CONECT 216 100 CONECT 217 101 CONECT 218 102 CONECT 219 103 CONECT 220 104 CONECT 221 105 CONECT 222 106 CONECT 223 107 CONECT 224 108 MASTER 0 0 0 0 0 0 0 0 224 0 470 0 END SMILES for NP0030574 (Macrolobin A)[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H] INCHI for NP0030574 (Macrolobin A)InChI=1S/C71H116O37/c1-26-38(78)54(105-60-50(90)47(87)53(33(23-76)101-60)104-64-57(46(86)41(81)31(21-74)100-64)108-59-49(89)45(85)40(80)30(20-73)98-59)51(91)61(96-26)107-56-43(83)34(102-62-52(92)55(42(82)32(22-75)99-62)106-58-48(88)44(84)39(79)29(19-72)97-58)24-95-63(56)103-37-11-12-67(4)35(68(37,5)25-77)10-13-70(7)36(67)9-8-27-28-18-66(2,3)14-16-71(28,65(93)94)17-15-69(27,70)6/h8,26,28-64,72-92H,9-25H2,1-7H3,(H,93,94)/t26-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,64-,67-,68-,69+,70+,71-/m0/s1 3D Structure for NP0030574 (Macrolobin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C71H116O37 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1561.6720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1560.71954 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C71H116O37/c1-26-38(78)54(105-60-50(90)47(87)53(33(23-76)101-60)104-64-57(46(86)41(81)31(21-74)100-64)108-59-49(89)45(85)40(80)30(20-73)98-59)51(91)61(96-26)107-56-43(83)34(102-62-52(92)55(42(82)32(22-75)99-62)106-58-48(88)44(84)39(79)29(19-72)97-58)24-95-63(56)103-37-11-12-67(4)35(68(37,5)25-77)10-13-70(7)36(67)9-8-27-28-18-66(2,3)14-16-71(28,65(93)94)17-15-69(27,70)6/h8,26,28-64,72-92H,9-25H2,1-7H3,(H,93,94)/t26-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,64-,67-,68-,69+,70+,71-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DUGDIOPFLWUEBN-WYPXYAKMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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