Showing NP-Card for gypsosaponin A (NP0032829)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:32:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032829 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | gypsosaponin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gypsosaponin A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. gypsosaponin A is found in Gypsophila oldhamiana. gypsosaponin A was first documented in 2007 (Zheng, Q., et al.). Based on a literature review very few articles have been published on gypsosaponin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032829 (gypsosaponin A)
Mrv1652306202101323D
230242 0 0 0 0 999 V2000
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M END
3D MOL for NP0032829 (gypsosaponin A)
RDKit 3D
230242 0 0 0 0 0 0 0 0999 V2000
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77196 1 0
76193 1 6
M END
3D SDF for NP0032829 (gypsosaponin A)
Mrv1652306202101323D
230242 0 0 0 0 999 V2000
-4.5155 0.5383 -8.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
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50 59 1 0 0 0 0
23 24 1 6 0 0 0
59 57 1 0 0 0 0
68 69 1 6 0 0 0
18 11 1 0 0 0 0
57 55 1 0 0 0 0
55 52 1 0 0 0 0
52 51 1 0 0 0 0
51 50 1 0 0 0 0
55 56 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
57 58 1 0 0 0 0
14 15 1 6 0 0 0
59 60 1 0 0 0 0
18134 1 6 0 0 0
11 9 1 6 0 0 0
91 90 1 0 0 0 0
61 63 1 1 0 0 0
53 54 1 0 0 0 0
14 16 1 0 0 0 0
90 89 1 0 0 0 0
70 71 1 1 0 0 0
89 88 1 0 0 0 0
22138 1 1 0 0 0
91 92 1 0 0 0 0
65178 1 1 0 0 0
93 94 1 0 0 0 0
63 64 2 0 0 0 0
113114 1 0 0 0 0
63177 1 0 0 0 0
109110 1 0 0 0 0
9 8 1 0 0 0 0
95102 1 0 0 0 0
9 10 2 0 0 0 0
102100 1 0 0 0 0
73 74 1 0 0 0 0
100 98 1 0 0 0 0
98 97 1 0 0 0 0
39 46 1 0 0 0 0
46 44 1 0 0 0 0
44 42 1 0 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
40 39 1 0 0 0 0
7 6 1 0 0 0 0
6 80 1 0 0 0 0
80 78 1 0 0 0 0
78 76 1 0 0 0 0
76 75 1 0 0 0 0
75 7 1 0 0 0 0
78 79 1 0 0 0 0
80 81 1 0 0 0 0
6 5 1 0 0 0 0
88 87 1 0 0 0 0
95 94 1 0 0 0 0
104103 1 0 0 0 0
2 1 1 0 0 0 0
86 87 1 0 0 0 0
82 83 1 0 0 0 0
52 53 1 0 0 0 0
50 49 1 0 0 0 0
39 38 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
76 77 1 0 0 0 0
7 8 1 0 0 0 0
104220 1 6 0 0 0
107223 1 1 0 0 0
108224 1 0 0 0 0
109225 1 6 0 0 0
110226 1 0 0 0 0
111227 1 1 0 0 0
112228 1 0 0 0 0
106221 1 0 0 0 0
106222 1 0 0 0 0
95212 1 6 0 0 0
98215 1 6 0 0 0
99216 1 0 0 0 0
100217 1 1 0 0 0
101218 1 0 0 0 0
102219 1 1 0 0 0
97213 1 0 0 0 0
97214 1 0 0 0 0
88206 1 6 0 0 0
91209 1 1 0 0 0
92210 1 0 0 0 0
93211 1 6 0 0 0
113229 1 1 0 0 0
114230 1 0 0 0 0
90207 1 0 0 0 0
90208 1 0 0 0 0
83202 1 0 0 0 0
86205 1 6 0 0 0
4119 1 1 0 0 0
1115 1 0 0 0 0
1116 1 0 0 0 0
1117 1 0 0 0 0
2118 1 6 0 0 0
82201 1 1 0 0 0
84203 1 1 0 0 0
85204 1 0 0 0 0
50163 1 6 0 0 0
55168 1 1 0 0 0
56169 1 0 0 0 0
57170 1 6 0 0 0
58171 1 0 0 0 0
59172 1 1 0 0 0
60173 1 0 0 0 0
53165 1 0 0 0 0
53166 1 0 0 0 0
52164 1 1 0 0 0
54167 1 0 0 0 0
39153 1 1 0 0 0
42156 1 6 0 0 0
43157 1 0 0 0 0
44158 1 1 0 0 0
45159 1 0 0 0 0
46160 1 6 0 0 0
47161 1 0 0 0 0
41154 1 0 0 0 0
41155 1 0 0 0 0
29147 1 1 0 0 0
35150 1 6 0 0 0
36151 1 0 0 0 0
37152 1 1 0 0 0
48162 1 6 0 0 0
31148 1 6 0 0 0
34149 1 0 0 0 0
26144 1 0 0 0 0
26145 1 0 0 0 0
27146 1 1 0 0 0
25142 1 0 0 0 0
25143 1 0 0 0 0
66179 1 0 0 0 0
66180 1 0 0 0 0
67181 1 0 0 0 0
67182 1 0 0 0 0
20135 1 0 0 0 0
21136 1 0 0 0 0
21137 1 0 0 0 0
72189 1 0 0 0 0
72190 1 0 0 0 0
73191 1 6 0 0 0
62174 1 0 0 0 0
62175 1 0 0 0 0
62176 1 0 0 0 0
24139 1 0 0 0 0
24140 1 0 0 0 0
24141 1 0 0 0 0
69183 1 0 0 0 0
69184 1 0 0 0 0
69185 1 0 0 0 0
12122 1 0 0 0 0
12123 1 0 0 0 0
13124 1 0 0 0 0
13125 1 0 0 0 0
17132 1 0 0 0 0
17133 1 0 0 0 0
15126 1 0 0 0 0
15127 1 0 0 0 0
15128 1 0 0 0 0
16129 1 0 0 0 0
16130 1 0 0 0 0
16131 1 0 0 0 0
71186 1 0 0 0 0
71187 1 0 0 0 0
71188 1 0 0 0 0
74192 1 0 0 0 0
81200 1 0 0 0 0
7121 1 6 0 0 0
78197 1 1 0 0 0
79198 1 0 0 0 0
80199 1 6 0 0 0
6120 1 1 0 0 0
77194 1 0 0 0 0
77195 1 0 0 0 0
77196 1 0 0 0 0
76193 1 6 0 0 0
M END
> <DATABASE_ID>
NP0032829
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C74H116O40/c1-25-38(82)44(88)57(112-63-49(93)45(89)52(26(2)104-63)107-62-51(95)53(32(80)23-101-62)108-65-56(41(85)31(79)22-102-65)111-61-47(91)40(84)30(78)21-100-61)66(103-25)114-68(98)74-16-15-69(3,4)17-28(74)27-9-10-35-70(5)13-12-37(71(6,24-76)34(70)11-14-72(35,7)73(27,8)18-36(74)81)106-67-58(113-64-48(92)43(87)42(86)33(19-75)105-64)54(50(94)55(110-67)59(96)97)109-60-46(90)39(83)29(77)20-99-60/h9,24-26,28-58,60-67,75,77-95H,10-23H2,1-8H3,(H,96,97)/t25-,26+,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-,60+,61+,62+,63+,64+,65+,66+,67-,70+,71+,72-,73-,74-/m1/s1
> <INCHI_KEY>
ZIERMPRIKLCOAH-UFFRUREHSA-N
> <FORMULA>
C74H116O40
> <MOLECULAR_WEIGHT>
1645.702
> <EXACT_MASS>
1644.704288535
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_ATOM_COUNT>
230
> <JCHEM_AVERAGE_POLARIZABILITY>
167.2084236089445
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.11
> <JCHEM_LOGP>
-5.331384660666668
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.65708597126585
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281826181592697
> <JCHEM_PKA_STRONGEST_BASIC>
-3.739145097769568
> <JCHEM_POLAR_SURFACE_AREA>
623.7200000000003
> <JCHEM_REFRACTIVITY>
368.18609999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032829 (gypsosaponin A)
RDKit 3D
230242 0 0 0 0 0 0 0 0999 V2000
-4.5155 0.5383 -8.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4159 0.4025 -6.6851 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2460 1.4428 -6.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3943 1.3691 -4.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3630 0.3695 -4.3974 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8798 0.4278 -3.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8854 1.5918 -2.7998 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7257 2.1306 -1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7370 3.0496 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0514 3.4862 -2.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6041 3.4296 0.1925 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9580 4.0521 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0945 5.5072 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0462 6.4247 0.8627 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6198 7.5219 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6691 7.1161 2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8148 5.6078 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4438 4.4744 0.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0957 3.8212 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0601 4.0102 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7215 3.3454 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 2.4712 1.1835 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1759 1.5882 1.1421 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1595 0.5978 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0499 2.5377 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 1.8597 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5087 1.1245 2.5573 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7392 0.3836 2.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 1.0461 3.1698 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3986 2.0507 2.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3470 1.5873 1.3532 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7538 0.6705 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8212 -0.5494 0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0951 1.3641 -0.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5842 0.9475 2.0134 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6693 1.8965 2.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2977 0.5402 3.4631 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2296 -0.4710 3.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3623 0.0417 4.5853 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3691 0.4256 3.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2037 -0.6700 3.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0149 -1.2238 4.4272 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3222 -0.6352 4.4551 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3256 -0.9443 5.7659 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7853 -1.8903 6.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8151 -1.0342 5.5996 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1919 -0.8549 6.8847 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 -0.0420 3.5880 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7639 -0.5206 4.9478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4575 -0.9458 5.2993 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7730 0.1250 5.9477 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3478 0.5530 7.2057 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2899 1.7497 7.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5673 2.8593 6.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9867 -0.5899 8.0188 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3968 -0.7372 7.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2882 -1.8951 7.6635 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8449 -2.9592 8.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4641 -2.2196 6.1751 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3909 -3.1218 5.8239 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 0.1385 2.7948 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4956 -1.1791 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -0.1885 4.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3863 -1.3219 4.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 0.8766 2.5321 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2958 0.0372 2.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5396 0.9296 2.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8351 1.7475 1.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3221 0.7346 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9877 2.8847 1.8905 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6283 3.7525 3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3937 2.2771 2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2875 2.1002 0.9404 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4813 1.4509 1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2432 1.1689 -2.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6978 0.1144 -2.1264 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4858 0.6919 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5926 -0.8757 -1.7167 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9241 -0.5003 -0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5637 -0.9380 -2.8385 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5678 -1.9221 -2.5048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0321 1.1136 -4.0251 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9105 1.8266 -2.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8886 1.4884 -4.9739 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9662 2.8698 -5.3545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9461 0.5575 -6.2037 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3923 -0.6969 -5.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 -1.5763 -6.8170 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0929 -2.2506 -7.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7048 -3.1676 -8.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7809 -4.2593 -7.8604 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3481 -5.0961 -8.9327 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 -3.6350 -7.1663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1477 -4.6949 -6.4921 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 -4.4702 -6.4094 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2304 -5.3824 -7.2837 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 -6.7517 -6.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4659 -7.0601 -5.4898 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0952 -8.4026 -5.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8212 -6.0808 -4.4967 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4241 -6.4025 -4.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 -4.6241 -4.9410 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4354 -4.3432 -4.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8631 -2.9939 -4.9249 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2960 -2.9737 -5.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9228 -3.1861 -3.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5945 -2.0624 -2.7395 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1793 -2.6501 -1.5013 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4847 -1.1698 -3.2983 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9844 -0.2467 -2.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3375 -2.0409 -3.8188 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3260 -1.1332 -4.3028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 -2.5901 -6.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0998 -1.9076 -5.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2088 1.5400 -8.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9001 -0.1966 -8.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5548 0.4129 -8.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8316 -0.5686 -6.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7855 2.3469 -4.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 0.5039 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7462 2.3908 -3.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0507 4.0089 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8100 3.4887 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1098 5.8612 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9956 5.5436 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8969 8.2086 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1550 7.0980 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4825 8.1149 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0352 6.3820 2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5166 7.7489 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9358 7.7525 2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0454 5.1760 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9576 6.2766 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 4.9904 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 4.6587 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 4.1325 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 2.7661 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 3.1945 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7337 0.9527 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6302 -7.3626 -7.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 -7.0373 -7.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5567 -6.9810 -5.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
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76193 1 6
M END
PDB for NP0032829 (gypsosaponin A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -4.516 0.538 -8.203 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.416 0.403 -6.685 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.246 1.443 -6.144 0.00 0.00 O+0 HETATM 4 C UNK 0 -5.394 1.369 -4.715 0.00 0.00 C+0 HETATM 5 O UNK 0 -6.363 0.370 -4.397 0.00 0.00 O+0 HETATM 6 C UNK 0 -6.880 0.428 -3.048 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.885 1.592 -2.800 0.00 0.00 C+0 HETATM 8 O UNK 0 -7.726 2.131 -1.478 0.00 0.00 O+0 HETATM 9 C UNK 0 -6.737 3.050 -1.301 0.00 0.00 C+0 HETATM 10 O UNK 0 -6.051 3.486 -2.217 0.00 0.00 O+0 HETATM 11 C UNK 0 -6.604 3.430 0.193 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.958 4.052 0.645 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.095 5.507 0.191 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.046 6.425 0.863 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.620 7.522 -0.130 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.669 7.116 2.092 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.815 5.608 1.331 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.444 4.474 0.352 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.096 3.821 0.677 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.060 4.010 -0.162 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.722 3.345 -0.072 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.504 2.471 1.184 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.176 1.588 1.142 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.160 0.598 -0.051 0.00 0.00 C+0 HETATM 25 C UNK 0 1.050 2.538 0.995 0.00 0.00 C+0 HETATM 26 C UNK 0 2.401 1.860 1.219 0.00 0.00 C+0 HETATM 27 C UNK 0 2.509 1.125 2.557 0.00 0.00 C+0 HETATM 28 O UNK 0 3.739 0.384 2.566 0.00 0.00 O+0 HETATM 29 C UNK 0 4.857 1.046 3.170 0.00 0.00 C+0 HETATM 30 O UNK 0 5.399 2.051 2.313 0.00 0.00 O+0 HETATM 31 C UNK 0 6.347 1.587 1.353 0.00 0.00 C+0 HETATM 32 C UNK 0 5.754 0.671 0.282 0.00 0.00 C+0 HETATM 33 O UNK 0 5.821 -0.549 0.241 0.00 0.00 O+0 HETATM 34 O UNK 0 5.095 1.364 -0.670 0.00 0.00 O+0 HETATM 35 C UNK 0 7.584 0.948 2.013 0.00 0.00 C+0 HETATM 36 O UNK 0 8.669 1.897 2.007 0.00 0.00 O+0 HETATM 37 C UNK 0 7.298 0.540 3.463 0.00 0.00 C+0 HETATM 38 O UNK 0 8.230 -0.471 3.890 0.00 0.00 O+0 HETATM 39 C UNK 0 9.362 0.042 4.585 0.00 0.00 C+0 HETATM 40 O UNK 0 10.369 0.426 3.644 0.00 0.00 O+0 HETATM 41 C UNK 0 11.204 -0.670 3.248 0.00 0.00 C+0 HETATM 42 C UNK 0 12.015 -1.224 4.427 0.00 0.00 C+0 HETATM 43 O UNK 0 13.322 -0.635 4.455 0.00 0.00 O+0 HETATM 44 C UNK 0 11.326 -0.944 5.766 0.00 0.00 C+0 HETATM 45 O UNK 0 11.785 -1.890 6.742 0.00 0.00 O+0 HETATM 46 C UNK 0 9.815 -1.034 5.600 0.00 0.00 C+0 HETATM 47 O UNK 0 9.192 -0.855 6.885 0.00 0.00 O+0 HETATM 48 C UNK 0 5.891 -0.042 3.588 0.00 0.00 C+0 HETATM 49 O UNK 0 5.764 -0.521 4.948 0.00 0.00 O+0 HETATM 50 C UNK 0 4.457 -0.946 5.299 0.00 0.00 C+0 HETATM 51 O UNK 0 3.773 0.125 5.948 0.00 0.00 O+0 HETATM 52 C UNK 0 4.348 0.553 7.206 0.00 0.00 C+0 HETATM 53 C UNK 0 5.290 1.750 7.019 0.00 0.00 C+0 HETATM 54 O UNK 0 4.567 2.859 6.477 0.00 0.00 O+0 HETATM 55 C UNK 0 4.987 -0.590 8.019 0.00 0.00 C+0 HETATM 56 O UNK 0 6.397 -0.737 7.775 0.00 0.00 O+0 HETATM 57 C UNK 0 4.288 -1.895 7.664 0.00 0.00 C+0 HETATM 58 O UNK 0 4.845 -2.959 8.454 0.00 0.00 O+0 HETATM 59 C UNK 0 4.464 -2.220 6.175 0.00 0.00 C+0 HETATM 60 O UNK 0 3.391 -3.122 5.824 0.00 0.00 O+0 HETATM 61 C UNK 0 1.317 0.139 2.795 0.00 0.00 C+0 HETATM 62 C UNK 0 1.496 -1.179 2.020 0.00 0.00 C+0 HETATM 63 C UNK 0 1.340 -0.189 4.298 0.00 0.00 C+0 HETATM 64 O UNK 0 1.386 -1.322 4.778 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.042 0.877 2.532 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.296 0.037 2.853 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.540 0.930 2.932 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.835 1.748 1.639 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.322 0.735 0.572 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.988 2.885 1.891 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.628 3.753 3.136 0.00 0.00 C+0 HETATM 72 C UNK 0 -5.394 2.277 2.175 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.287 2.100 0.940 0.00 0.00 C+0 HETATM 74 O UNK 0 -7.481 1.451 1.394 0.00 0.00 O+0 HETATM 75 O UNK 0 -9.243 1.169 -2.990 0.00 0.00 O+0 HETATM 76 C UNK 0 -9.698 0.114 -2.126 0.00 0.00 C+0 HETATM 77 C UNK 0 -10.486 0.692 -0.958 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.593 -0.876 -1.717 0.00 0.00 C+0 HETATM 79 O UNK 0 -7.924 -0.500 -0.502 0.00 0.00 O+0 HETATM 80 C UNK 0 -7.564 -0.938 -2.838 0.00 0.00 C+0 HETATM 81 O UNK 0 -6.568 -1.922 -2.505 0.00 0.00 O+0 HETATM 82 C UNK 0 -4.032 1.114 -4.025 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.910 1.827 -2.793 0.00 0.00 O+0 HETATM 84 C UNK 0 -2.889 1.488 -4.974 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.966 2.870 -5.354 0.00 0.00 O+0 HETATM 86 C UNK 0 -2.946 0.558 -6.204 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.392 -0.697 -5.769 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.977 -1.576 -6.817 0.00 0.00 C+0 HETATM 89 O UNK 0 -3.093 -2.251 -7.377 0.00 0.00 O+0 HETATM 90 C UNK 0 -2.705 -3.168 -8.402 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.781 -4.259 -7.860 0.00 0.00 C+0 HETATM 92 O UNK 0 -1.348 -5.096 -8.933 0.00 0.00 O+0 HETATM 93 C UNK 0 -0.562 -3.635 -7.166 0.00 0.00 C+0 HETATM 94 O UNK 0 0.148 -4.695 -6.492 0.00 0.00 O+0 HETATM 95 C UNK 0 1.564 -4.470 -6.409 0.00 0.00 C+0 HETATM 96 O UNK 0 2.230 -5.382 -7.284 0.00 0.00 O+0 HETATM 97 C UNK 0 2.041 -6.752 -6.926 0.00 0.00 C+0 HETATM 98 C UNK 0 2.466 -7.060 -5.490 0.00 0.00 C+0 HETATM 99 O UNK 0 2.095 -8.403 -5.159 0.00 0.00 O+0 HETATM 100 C UNK 0 1.821 -6.081 -4.497 0.00 0.00 C+0 HETATM 101 O UNK 0 0.424 -6.402 -4.354 0.00 0.00 O+0 HETATM 102 C UNK 0 2.042 -4.624 -4.941 0.00 0.00 C+0 HETATM 103 O UNK 0 3.435 -4.343 -4.752 0.00 0.00 O+0 HETATM 104 C UNK 0 3.863 -2.994 -4.925 0.00 0.00 C+0 HETATM 105 O UNK 0 5.296 -2.974 -5.002 0.00 0.00 O+0 HETATM 106 C UNK 0 5.923 -3.186 -3.733 0.00 0.00 C+0 HETATM 107 C UNK 0 5.595 -2.062 -2.740 0.00 0.00 C+0 HETATM 108 O UNK 0 5.179 -2.650 -1.501 0.00 0.00 O+0 HETATM 109 C UNK 0 4.485 -1.170 -3.298 0.00 0.00 C+0 HETATM 110 O UNK 0 3.984 -0.247 -2.309 0.00 0.00 O+0 HETATM 111 C UNK 0 3.337 -2.041 -3.819 0.00 0.00 C+0 HETATM 112 O UNK 0 2.326 -1.133 -4.303 0.00 0.00 O+0 HETATM 113 C UNK 0 -1.025 -2.590 -6.148 0.00 0.00 C+0 HETATM 114 O UNK 0 0.100 -1.908 -5.560 0.00 0.00 O+0 HETATM 115 H UNK 0 -4.209 1.540 -8.525 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.900 -0.197 -8.726 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.555 0.413 -8.526 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.832 -0.569 -6.391 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.785 2.347 -4.428 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.031 0.504 -2.360 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.746 2.391 -3.534 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.051 4.009 1.737 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.810 3.489 0.248 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.110 5.861 0.409 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.996 5.544 -0.901 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.897 8.209 0.324 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.155 7.098 -1.026 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.482 8.115 -0.455 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.035 6.382 2.818 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.517 7.749 1.805 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.936 7.753 2.600 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.045 5.176 2.311 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.958 6.277 1.484 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.318 4.990 -0.609 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.181 4.659 -1.029 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.959 4.133 -0.100 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.601 2.766 -0.990 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.288 3.195 1.981 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.734 0.953 -0.908 0.00 0.00 H+0 HETATM 140 H UNK 0 0.846 0.425 -0.442 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.551 -0.387 0.210 0.00 0.00 H+0 HETATM 142 H UNK 0 1.057 2.995 -0.002 0.00 0.00 H+0 HETATM 143 H UNK 0 0.965 3.364 1.713 0.00 0.00 H+0 HETATM 144 H UNK 0 2.629 1.171 0.399 0.00 0.00 H+0 HETATM 145 H UNK 0 3.181 2.627 1.162 0.00 0.00 H+0 HETATM 146 H UNK 0 2.516 1.872 3.362 0.00 0.00 H+0 HETATM 147 H UNK 0 4.514 1.570 4.065 0.00 0.00 H+0 HETATM 148 H UNK 0 6.687 2.481 0.813 0.00 0.00 H+0 HETATM 149 H UNK 0 4.698 0.685 -1.276 0.00 0.00 H+0 HETATM 150 H UNK 0 7.952 0.093 1.434 0.00 0.00 H+0 HETATM 151 H UNK 0 9.439 1.455 2.428 0.00 0.00 H+0 HETATM 152 H UNK 0 7.374 1.409 4.131 0.00 0.00 H+0 HETATM 153 H UNK 0 9.087 0.942 5.147 0.00 0.00 H+0 HETATM 154 H UNK 0 10.564 -1.451 2.820 0.00 0.00 H+0 HETATM 155 H UNK 0 11.866 -0.310 2.454 0.00 0.00 H+0 HETATM 156 H UNK 0 12.178 -2.297 4.276 0.00 0.00 H+0 HETATM 157 H UNK 0 13.750 -0.982 5.262 0.00 0.00 H+0 HETATM 158 H UNK 0 11.609 0.042 6.155 0.00 0.00 H+0 HETATM 159 H UNK 0 11.150 -1.811 7.484 0.00 0.00 H+0 HETATM 160 H UNK 0 9.530 -2.041 5.269 0.00 0.00 H+0 HETATM 161 H UNK 0 8.221 -0.807 6.738 0.00 0.00 H+0 HETATM 162 H UNK 0 5.801 -0.931 2.950 0.00 0.00 H+0 HETATM 163 H UNK 0 3.911 -1.202 4.390 0.00 0.00 H+0 HETATM 164 H UNK 0 3.473 0.907 7.767 0.00 0.00 H+0 HETATM 165 H UNK 0 5.709 2.062 7.981 0.00 0.00 H+0 HETATM 166 H UNK 0 6.109 1.527 6.332 0.00 0.00 H+0 HETATM 167 H UNK 0 5.205 3.588 6.379 0.00 0.00 H+0 HETATM 168 H UNK 0 4.897 -0.376 9.090 0.00 0.00 H+0 HETATM 169 H UNK 0 6.639 -1.554 8.263 0.00 0.00 H+0 HETATM 170 H UNK 0 3.225 -1.833 7.926 0.00 0.00 H+0 HETATM 171 H UNK 0 4.425 -3.776 8.117 0.00 0.00 H+0 HETATM 172 H UNK 0 5.388 -2.785 6.006 0.00 0.00 H+0 HETATM 173 H UNK 0 2.613 -2.579 5.557 0.00 0.00 H+0 HETATM 174 H UNK 0 1.703 -1.018 0.961 0.00 0.00 H+0 HETATM 175 H UNK 0 0.614 -1.822 2.102 0.00 0.00 H+0 HETATM 176 H UNK 0 2.337 -1.764 2.411 0.00 0.00 H+0 HETATM 177 H UNK 0 1.291 0.686 4.973 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.056 1.692 3.276 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.447 -0.769 2.130 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.186 -0.454 3.826 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.399 0.303 3.197 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.378 1.599 3.782 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.598 1.220 -0.364 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.187 0.168 0.930 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.584 -0.026 0.328 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.642 4.216 3.067 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.671 3.169 4.061 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.327 4.577 3.289 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.946 2.905 2.889 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.305 1.319 2.700 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.809 1.396 0.255 0.00 0.00 H+0 HETATM 192 H UNK 0 -7.806 0.885 0.658 0.00 0.00 H+0 HETATM 193 H UNK 0 -10.411 -0.444 -2.747 0.00 0.00 H+0 HETATM 194 H UNK 0 -10.913 -0.104 -0.340 0.00 0.00 H+0 HETATM 195 H UNK 0 -11.303 1.321 -1.327 0.00 0.00 H+0 HETATM 196 H UNK 0 -9.870 1.331 -0.321 0.00 0.00 H+0 HETATM 197 H UNK 0 -9.030 -1.862 -1.523 0.00 0.00 H+0 HETATM 198 H UNK 0 -7.229 -1.183 -0.386 0.00 0.00 H+0 HETATM 199 H UNK 0 -8.044 -1.281 -3.764 0.00 0.00 H+0 HETATM 200 H UNK 0 -5.965 -1.957 -3.272 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.952 0.054 -3.756 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.064 2.777 -2.974 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.934 1.370 -4.449 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.744 2.979 -5.937 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.311 0.984 -6.991 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.441 -0.999 -7.582 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.235 -2.620 -9.228 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.613 -3.621 -8.813 0.00 0.00 H+0 HETATM 209 H UNK 0 -2.327 -4.890 -7.148 0.00 0.00 H+0 HETATM 210 H UNK 0 -0.662 -5.690 -8.570 0.00 0.00 H+0 HETATM 211 H UNK 0 0.092 -3.189 -7.928 0.00 0.00 H+0 HETATM 212 H UNK 0 1.820 -3.471 -6.771 0.00 0.00 H+0 HETATM 213 H UNK 0 2.630 -7.363 -7.619 0.00 0.00 H+0 HETATM 214 H UNK 0 0.996 -7.037 -7.101 0.00 0.00 H+0 HETATM 215 H UNK 0 3.557 -6.981 -5.418 0.00 0.00 H+0 HETATM 216 H UNK 0 1.250 -8.338 -4.669 0.00 0.00 H+0 HETATM 217 H UNK 0 2.267 -6.247 -3.509 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.049 -6.020 -5.121 0.00 0.00 H+0 HETATM 219 H UNK 0 1.439 -3.979 -4.292 0.00 0.00 H+0 HETATM 220 H UNK 0 3.529 -2.639 -5.903 0.00 0.00 H+0 HETATM 221 H UNK 0 7.003 -3.204 -3.912 0.00 0.00 H+0 HETATM 222 H UNK 0 5.651 -4.176 -3.348 0.00 0.00 H+0 HETATM 223 H UNK 0 6.490 -1.469 -2.523 0.00 0.00 H+0 HETATM 224 H UNK 0 5.218 -1.934 -0.828 0.00 0.00 H+0 HETATM 225 H UNK 0 4.876 -0.548 -4.114 0.00 0.00 H+0 HETATM 226 H UNK 0 3.104 0.010 -2.668 0.00 0.00 H+0 HETATM 227 H UNK 0 2.872 -2.597 -2.997 0.00 0.00 H+0 HETATM 228 H UNK 0 1.650 -1.660 -4.778 0.00 0.00 H+0 HETATM 229 H UNK 0 -1.536 -3.094 -5.317 0.00 0.00 H+0 HETATM 230 H UNK 0 -0.312 -1.164 -5.063 0.00 0.00 H+0 CONECT 1 2 115 116 117 CONECT 2 3 86 1 118 CONECT 3 4 2 CONECT 4 82 3 5 119 CONECT 5 4 6 CONECT 6 7 80 5 120 CONECT 7 6 75 8 121 CONECT 8 9 7 CONECT 9 11 8 10 CONECT 10 9 CONECT 11 73 18 12 9 CONECT 12 11 13 122 123 CONECT 13 12 14 124 125 CONECT 14 13 17 15 16 CONECT 15 14 126 127 128 CONECT 16 14 129 130 131 CONECT 17 18 14 132 133 CONECT 18 19 11 17 134 CONECT 19 20 70 18 CONECT 20 19 21 135 CONECT 21 22 20 136 137 CONECT 22 23 68 21 138 CONECT 23 25 65 22 24 CONECT 24 23 139 140 141 CONECT 25 26 23 142 143 CONECT 26 27 25 144 145 CONECT 27 26 61 28 146 CONECT 28 27 29 CONECT 29 48 30 28 147 CONECT 30 31 29 CONECT 31 35 30 32 148 CONECT 32 33 34 31 CONECT 33 32 CONECT 34 32 149 CONECT 35 37 31 36 150 CONECT 36 35 151 CONECT 37 48 35 38 152 CONECT 38 37 39 CONECT 39 46 40 38 153 CONECT 40 41 39 CONECT 41 42 40 154 155 CONECT 42 43 44 41 156 CONECT 43 42 157 CONECT 44 45 46 42 158 CONECT 45 44 159 CONECT 46 47 39 44 160 CONECT 47 46 161 CONECT 48 29 37 49 162 CONECT 49 48 50 CONECT 50 59 51 49 163 CONECT 51 52 50 CONECT 52 55 51 53 164 CONECT 53 54 52 165 166 CONECT 54 53 167 CONECT 55 57 52 56 168 CONECT 56 55 169 CONECT 57 59 55 58 170 CONECT 58 57 171 CONECT 59 50 57 60 172 CONECT 60 59 173 CONECT 61 27 65 62 63 CONECT 62 61 174 175 176 CONECT 63 61 64 177 CONECT 64 63 CONECT 65 61 23 66 178 CONECT 66 65 67 179 180 CONECT 67 66 68 181 182 CONECT 68 67 22 70 69 CONECT 69 68 183 184 185 CONECT 70 68 19 72 71 CONECT 71 70 186 187 188 CONECT 72 70 73 189 190 CONECT 73 72 11 74 191 CONECT 74 73 192 CONECT 75 76 7 CONECT 76 78 75 77 193 CONECT 77 76 194 195 196 CONECT 78 80 76 79 197 CONECT 79 78 198 CONECT 80 6 78 81 199 CONECT 81 80 200 CONECT 82 84 4 83 201 CONECT 83 82 202 CONECT 84 86 82 85 203 CONECT 85 84 204 CONECT 86 84 2 87 205 CONECT 87 88 86 CONECT 88 113 89 87 206 CONECT 89 90 88 CONECT 90 91 89 207 208 CONECT 91 93 90 92 209 CONECT 92 91 210 CONECT 93 113 91 94 211 CONECT 94 93 95 CONECT 95 96 102 94 212 CONECT 96 97 95 CONECT 97 96 98 213 214 CONECT 98 99 100 97 215 CONECT 99 98 216 CONECT 100 101 102 98 217 CONECT 101 100 218 CONECT 102 103 95 100 219 CONECT 103 102 104 CONECT 104 111 105 103 220 CONECT 105 106 104 CONECT 106 107 105 221 222 CONECT 107 109 106 108 223 CONECT 108 107 224 CONECT 109 111 107 110 225 CONECT 110 109 226 CONECT 111 112 104 109 227 CONECT 112 111 228 CONECT 113 88 93 114 229 CONECT 114 113 230 CONECT 115 1 CONECT 116 1 CONECT 117 1 CONECT 118 2 CONECT 119 4 CONECT 120 6 CONECT 121 7 CONECT 122 12 CONECT 123 12 CONECT 124 13 CONECT 125 13 CONECT 126 15 CONECT 127 15 CONECT 128 15 CONECT 129 16 CONECT 130 16 CONECT 131 16 CONECT 132 17 CONECT 133 17 CONECT 134 18 CONECT 135 20 CONECT 136 21 CONECT 137 21 CONECT 138 22 CONECT 139 24 CONECT 140 24 CONECT 141 24 CONECT 142 25 CONECT 143 25 CONECT 144 26 CONECT 145 26 CONECT 146 27 CONECT 147 29 CONECT 148 31 CONECT 149 34 CONECT 150 35 CONECT 151 36 CONECT 152 37 CONECT 153 39 CONECT 154 41 CONECT 155 41 CONECT 156 42 CONECT 157 43 CONECT 158 44 CONECT 159 45 CONECT 160 46 CONECT 161 47 CONECT 162 48 CONECT 163 50 CONECT 164 52 CONECT 165 53 CONECT 166 53 CONECT 167 54 CONECT 168 55 CONECT 169 56 CONECT 170 57 CONECT 171 58 CONECT 172 59 CONECT 173 60 CONECT 174 62 CONECT 175 62 CONECT 176 62 CONECT 177 63 CONECT 178 65 CONECT 179 66 CONECT 180 66 CONECT 181 67 CONECT 182 67 CONECT 183 69 CONECT 184 69 CONECT 185 69 CONECT 186 71 CONECT 187 71 CONECT 188 71 CONECT 189 72 CONECT 190 72 CONECT 191 73 CONECT 192 74 CONECT 193 76 CONECT 194 77 CONECT 195 77 CONECT 196 77 CONECT 197 78 CONECT 198 79 CONECT 199 80 CONECT 200 81 CONECT 201 82 CONECT 202 83 CONECT 203 84 CONECT 204 85 CONECT 205 86 CONECT 206 88 CONECT 207 90 CONECT 208 90 CONECT 209 91 CONECT 210 92 CONECT 211 93 CONECT 212 95 CONECT 213 97 CONECT 214 97 CONECT 215 98 CONECT 216 99 CONECT 217 100 CONECT 218 101 CONECT 219 102 CONECT 220 104 CONECT 221 106 CONECT 222 106 CONECT 223 107 CONECT 224 108 CONECT 225 109 CONECT 226 110 CONECT 227 111 CONECT 228 112 CONECT 229 113 CONECT 230 114 MASTER 0 0 0 0 0 0 0 0 230 0 484 0 END SMILES for NP0032829 (gypsosaponin A)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0032829 (gypsosaponin A)InChI=1S/C74H116O40/c1-25-38(82)44(88)57(112-63-49(93)45(89)52(26(2)104-63)107-62-51(95)53(32(80)23-101-62)108-65-56(41(85)31(79)22-102-65)111-61-47(91)40(84)30(78)21-100-61)66(103-25)114-68(98)74-16-15-69(3,4)17-28(74)27-9-10-35-70(5)13-12-37(71(6,24-76)34(70)11-14-72(35,7)73(27,8)18-36(74)81)106-67-58(113-64-48(92)43(87)42(86)33(19-75)105-64)54(50(94)55(110-67)59(96)97)109-60-46(90)39(83)29(77)20-99-60/h9,24-26,28-58,60-67,75,77-95H,10-23H2,1-8H3,(H,96,97)/t25-,26+,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-,60+,61+,62+,63+,64+,65+,66+,67-,70+,71+,72-,73-,74-/m1/s1 3D Structure for NP0032829 (gypsosaponin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C74H116O40 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1645.7020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1644.70429 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H116O40/c1-25-38(82)44(88)57(112-63-49(93)45(89)52(26(2)104-63)107-62-51(95)53(32(80)23-101-62)108-65-56(41(85)31(79)22-102-65)111-61-47(91)40(84)30(78)21-100-61)66(103-25)114-68(98)74-16-15-69(3,4)17-28(74)27-9-10-35-70(5)13-12-37(71(6,24-76)34(70)11-14-72(35,7)73(27,8)18-36(74)81)106-67-58(113-64-48(92)43(87)42(86)33(19-75)105-64)54(50(94)55(110-67)59(96)97)109-60-46(90)39(83)29(77)20-99-60/h9,24-26,28-58,60-67,75,77-95H,10-23H2,1-8H3,(H,96,97)/t25-,26+,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-,60+,61+,62+,63+,64+,65+,66+,67-,70+,71+,72-,73-,74-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZIERMPRIKLCOAH-UFFRUREHSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17588603 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 65992 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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