Showing NP-Card for virgaureasaponin 4 (NP0041996)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:46:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:16:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041996 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | virgaureasaponin 4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Virgaureasaponin 4 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. virgaureasaponin 4 is found in Solidago virgaurea alpestris. virgaureasaponin 4 was first documented in 2013 (PMID: 23137724). Based on a literature review very few articles have been published on Virgaureasaponin 4. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041996 (virgaureasaponin 4)
Mrv1652306212101463D
220231 0 0 0 0 999 V2000
2.2311 -1.4673 6.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0215 -1.6909 5.5725 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.7994 -1.1180 6.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0560 1.3618 7.2463 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4926 1.3039 7.7789 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5731 1.3084 6.6722 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3895 0.0019 6.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
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21128 1 0 0 0 0
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51159 1 0 0 0 0
27137 1 0 0 0 0
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73188 1 0 0 0 0
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72187 1 6 0 0 0
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104218 1 0 0 0 0
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98210 1 0 0 0 0
98211 1 0 0 0 0
98212 1 0 0 0 0
M END
3D MOL for NP0041996 (virgaureasaponin 4)
RDKit 3D
220231 0 0 0 0 0 0 0 0999 V2000
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17124 1 0
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60171 1 0
60172 1 0
60173 1 0
16121 1 0
16122 1 0
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24131 1 0
24132 1 0
24133 1 0
54163 1 0
54164 1 0
65180 1 0
34143 1 0
51159 1 0
27137 1 0
55165 1 0
106220 1 0
82196 1 0
78192 1 6
81195 1 1
83197 1 6
105219 1 1
80193 1 0
80194 1 0
90204 1 0
89203 1 1
85198 1 1
88200 1 0
88201 1 0
88202 1 0
87199 1 6
93207 1 6
91205 1 6
92206 1 0
73188 1 0
76191 1 1
4111 1 1
1107 1 0
1108 1 0
1109 1 0
2110 1 6
72187 1 6
74189 1 6
75190 1 0
69184 1 0
7113 1 6
68183 1 1
70185 1 6
71186 1 0
6112 1 1
67181 1 0
67182 1 0
100214 1 0
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99213 1 6
101215 1 6
102216 1 0
103217 1 6
104218 1 0
97209 1 6
98210 1 0
98211 1 0
98212 1 0
M END
3D SDF for NP0041996 (virgaureasaponin 4)
Mrv1652306212101463D
220231 0 0 0 0 999 V2000
2.2311 -1.4673 6.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3895 0.0019 6.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8076 0.9391 -11.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 1.9574 -9.6464 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8286 3.1377 -9.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0459 1.6282 -8.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2137 2.7766 -8.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1735 -4.4063 6.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.4584 0.7434 1.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.4215 1.5270 -4.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.2068 -4.9274 -4.4108 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4035 -4.1297 -4.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2893 -4.3116 -5.4633 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0110 -4.2852 -6.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 -2.8839 -5.0535 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6549 -2.5427 -5.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -1.5154 1.1595 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4843 -2.8470 0.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
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12114 1 0 0 0 0
12115 1 0 0 0 0
13116 1 0 0 0 0
13117 1 0 0 0 0
17124 1 0 0 0 0
17125 1 0 0 0 0
15118 1 0 0 0 0
15119 1 0 0 0 0
15120 1 0 0 0 0
60171 1 0 0 0 0
60172 1 0 0 0 0
60173 1 0 0 0 0
16121 1 0 0 0 0
16122 1 0 0 0 0
16123 1 0 0 0 0
24131 1 0 0 0 0
24132 1 0 0 0 0
24133 1 0 0 0 0
54163 1 0 0 0 0
54164 1 0 0 0 0
65180 1 0 0 0 0
34143 1 0 0 0 0
51159 1 0 0 0 0
27137 1 0 0 0 0
55165 1 0 0 0 0
106220 1 0 0 0 0
82196 1 0 0 0 0
78192 1 6 0 0 0
81195 1 1 0 0 0
83197 1 6 0 0 0
105219 1 1 0 0 0
80193 1 0 0 0 0
80194 1 0 0 0 0
90204 1 0 0 0 0
89203 1 1 0 0 0
85198 1 1 0 0 0
88200 1 0 0 0 0
88201 1 0 0 0 0
88202 1 0 0 0 0
87199 1 6 0 0 0
93207 1 6 0 0 0
91205 1 6 0 0 0
92206 1 0 0 0 0
73188 1 0 0 0 0
76191 1 1 0 0 0
4111 1 1 0 0 0
1107 1 0 0 0 0
1108 1 0 0 0 0
1109 1 0 0 0 0
2110 1 6 0 0 0
72187 1 6 0 0 0
74189 1 6 0 0 0
75190 1 0 0 0 0
69184 1 0 0 0 0
7113 1 6 0 0 0
68183 1 1 0 0 0
70185 1 6 0 0 0
71186 1 0 0 0 0
6112 1 1 0 0 0
67181 1 0 0 0 0
67182 1 0 0 0 0
100214 1 0 0 0 0
95208 1 6 0 0 0
99213 1 6 0 0 0
101215 1 6 0 0 0
102216 1 0 0 0 0
103217 1 6 0 0 0
104218 1 0 0 0 0
97209 1 6 0 0 0
98210 1 0 0 0 0
98211 1 0 0 0 0
98212 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041996
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])[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[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H114O36/c1-24-37(78)42(83)46(87)58(95-24)104-55-44(85)38(79)25(2)96-63(55)101-52-31(76)22-93-57(49(52)90)100-51-26(3)97-59(48(89)45(51)86)103-54-39(80)30(75)21-94-62(54)106-64(92)70-15-14-65(4,5)16-28(70)27-10-11-35-66(6)17-29(74)56(67(7,23-73)34(66)12-13-68(35,8)69(27,9)18-36(70)77)105-61-50(91)53(41(82)33(20-72)99-61)102-60-47(88)43(84)40(81)32(19-71)98-60/h10,24-26,28-63,71-91H,11-23H2,1-9H3/t24-,25+,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+,59+,60+,61+,62+,63+,66+,67+,68-,69-,70-/m1/s1
> <INCHI_KEY>
XRWRZRWAZGBRSJ-NSYCPEBESA-N
> <FORMULA>
C70H114O36
> <MOLECULAR_WEIGHT>
1531.646
> <EXACT_MASS>
1530.708979991
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_ATOM_COUNT>
220
> <JCHEM_AVERAGE_POLARIZABILITY>
156.34635666969285
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,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}-5,11-dihydroxy-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-carboxylate
> <ALOGPS_LOGP>
-0.30
> <JCHEM_LOGP>
-5.483334580666666
> <ALOGPS_LOGS>
-2.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.991097572889638
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.609001405558198
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6799746288511637
> <JCHEM_POLAR_SURFACE_AREA>
571.1200000000002
> <JCHEM_REFRACTIVITY>
348.63109999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.21e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,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}-5,11-dihydroxy-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-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041996 (virgaureasaponin 4)
RDKit 3D
220231 0 0 0 0 0 0 0 0999 V2000
2.2311 -1.4673 6.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0215 -1.6909 5.5725 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1484 -1.9691 6.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1694 -3.2639 6.9874 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5012 -3.5019 7.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8504 -2.7564 8.6365 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3786 -2.4593 8.5838 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5725 -1.1623 8.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 -1.1180 6.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9457 -2.1083 5.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 0.3266 6.1256 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0560 1.3618 7.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4926 1.3039 7.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5731 1.3084 6.6722 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3895 0.0019 6.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5507 2.4767 6.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9340 1.4872 5.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 0.4657 4.9741 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2169 0.6875 3.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7171 -0.0312 2.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1951 -0.0536 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 0.9846 0.8485 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4267 0.8336 -0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8252 -0.5747 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 1.0195 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1871 1.9414 -2.8418 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1161 1.7082 -3.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 1.7998 -3.3463 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5333 0.4988 -3.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 0.3910 -5.3099 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4487 -0.8369 -5.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6804 -1.1669 -6.8551 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5027 -2.4649 -6.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7546 -2.8911 -8.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3558 -1.3290 -7.6163 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5848 -1.5482 -9.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4989 -0.0662 -7.4734 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8281 -0.3720 -7.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 0.4043 -9.0832 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9623 -0.4468 -9.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 -0.5746 -9.7319 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6160 -1.3306 -8.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -2.4752 -8.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 0.7891 -9.7695 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8076 0.9391 -11.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 1.9574 -9.6464 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8286 3.1377 -9.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0459 1.6282 -8.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2137 2.7766 -8.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3806 0.4097 -6.0222 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1794 1.7471 -6.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6900 2.0713 -2.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5602 1.1623 -2.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1839 3.5333 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4375 3.6613 -3.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3571 1.9701 -0.7750 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3407 1.9580 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 2.1919 1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1260 1.1517 2.0861 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4098 -0.1846 2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0105 1.6281 3.3808 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5752 3.0648 3.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1485 1.6785 4.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3190 0.4606 5.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3804 0.5924 6.6588 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0064 -2.4803 9.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 -1.8763 10.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9950 -2.7862 11.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3218 -3.7489 12.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5529 -3.5610 9.9086 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1551 -3.8565 10.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 -4.4063 6.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4554 -4.9884 6.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 -3.8815 4.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6550 -4.9567 3.7044 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2901 -2.7583 4.4882 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1875 -2.2413 3.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3577 -1.5448 2.7010 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3445 -0.2266 3.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 0.5397 2.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4584 0.7434 1.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6244 1.4902 0.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4285 -0.6171 0.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1358 -0.4877 -0.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2576 -0.1343 -1.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3500 1.2951 -1.6735 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8351 1.8502 -2.9068 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3990 3.2301 -2.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8723 0.9379 -3.5713 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4215 1.5270 -4.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2287 -0.4087 -3.9377 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2549 -1.4123 -3.8893 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0379 -0.7545 -3.0300 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9249 -2.1776 -2.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7552 -2.7342 -3.5151 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4661 -3.9834 -2.8837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4598 -5.0060 -3.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3784 -5.0665 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2068 -4.9274 -4.4108 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4035 -4.1297 -4.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2893 -4.3116 -5.4633 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0110 -4.2852 -6.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 -2.8839 -5.0535 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6549 -2.5427 -5.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -1.5154 1.1595 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4843 -2.8470 0.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -1.1013 5.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9934 -0.7360 7.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 -2.3883 6.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 -0.7330 5.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 -3.2642 7.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2867 -1.8141 8.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9001 -3.2267 8.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 2.3770 6.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 1.2444 8.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6062 0.4198 8.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6285 2.1587 8.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7542 -0.8845 6.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9267 -0.0802 7.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1332 -0.0381 5.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0398 2.3895 7.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3351 2.5012 6.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0298 3.4406 6.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7110 1.4168 4.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 2.5063 5.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3497 -0.4922 4.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5491 -0.7122 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 -1.0725 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 0.1011 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6166 1.9459 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6855 -0.7863 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 -0.7100 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 -1.3771 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8828 0.0426 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4522 1.4497 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3420 2.9812 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0771 0.7521 -4.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6158 2.5310 -4.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3814 1.2092 -5.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2810 -0.3799 -7.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9765 -3.2659 -6.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4605 -2.3097 -6.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3520 -3.6602 -8.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7970 -2.1930 -7.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3186 -2.1983 -9.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 0.7394 -8.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 0.7305 -9.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7438 -1.2115 -10.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 -0.7036 -7.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6528 -1.6743 -8.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 -2.2225 -8.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8559 0.8393 -8.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 1.8603 -11.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6392 2.1893 -10.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1385 3.7784 -8.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5348 1.4295 -7.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 2.5792 -7.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3405 -0.2106 -5.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2690 2.0602 -5.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 1.2077 -3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3506 1.4748 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3484 0.1114 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 4.2480 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5577 3.8160 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 4.5799 -3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9161 2.9120 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 1.0263 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 2.7586 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2527 2.2210 2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 3.1996 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8293 -0.5800 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6866 -0.0499 3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2583 3.1406 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3788 2.5787 5.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1732 -2.1910 11.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1891 -4.1314 11.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2925 -3.1918 4.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -2.0836 3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4184 1.5122 3.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3930 0.0650 3.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5841 1.3343 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5255 1.7252 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3933 -1.1305 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1792 -0.5409 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 1.9938 -3.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7253 3.7544 -3.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2476 3.1531 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 3.8434 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7064 0.7729 -2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1052 0.9036 -5.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 -0.3902 -4.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8096 -2.2847 -3.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1257 -0.3171 -3.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8982 -2.0920 -3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8791 -5.9371 -3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9586 -4.1478 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 -5.1868 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0749 -5.9071 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5367 -5.9290 -4.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7518 -4.1425 -5.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4031 -4.9385 -5.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4489 -3.8254 -7.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 -2.1687 -5.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -2.5107 -6.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 -1.1677 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 -2.7612 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
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98212 1 0
M END
PDB for NP0041996 (virgaureasaponin 4)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 2.231 -1.467 6.478 0.00 0.00 C+0 HETATM 2 C UNK 0 1.022 -1.691 5.572 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.148 -1.969 6.364 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.169 -3.264 6.987 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.501 -3.502 7.459 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.850 -2.756 8.636 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.379 -2.459 8.584 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.572 -1.162 8.002 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.799 -1.118 6.664 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.946 -2.108 5.958 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.763 0.327 6.126 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.056 1.362 7.246 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.493 1.304 7.779 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.573 1.308 6.672 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.389 0.002 6.735 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.551 2.477 6.914 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.934 1.487 5.277 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.815 0.466 4.974 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.217 0.688 3.575 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.717 -0.031 2.550 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.195 -0.054 1.147 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.090 0.985 0.849 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.427 0.834 -0.597 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.825 -0.575 -0.831 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.547 1.020 -1.673 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.187 1.941 -2.842 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.116 1.708 -3.906 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.739 1.800 -3.346 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.533 0.499 -3.900 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.751 0.391 -5.310 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.449 -0.837 -5.489 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.680 -1.167 -6.855 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.503 -2.465 -6.880 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.755 -2.891 -8.216 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.356 -1.329 -7.616 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.585 -1.548 -9.015 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.499 -0.066 -7.473 0.00 0.00 C+0 HETATM 38 O UNK 0 0.828 -0.372 -7.957 0.00 0.00 O+0 HETATM 39 C UNK 0 1.234 0.404 -9.083 0.00 0.00 C+0 HETATM 40 O UNK 0 1.962 -0.447 -9.977 0.00 0.00 O+0 HETATM 41 C UNK 0 3.373 -0.575 -9.732 0.00 0.00 C+0 HETATM 42 C UNK 0 3.616 -1.331 -8.414 0.00 0.00 C+0 HETATM 43 O UNK 0 2.751 -2.475 -8.314 0.00 0.00 O+0 HETATM 44 C UNK 0 4.090 0.789 -9.770 0.00 0.00 C+0 HETATM 45 O UNK 0 4.808 0.939 -11.004 0.00 0.00 O+0 HETATM 46 C UNK 0 3.103 1.957 -9.646 0.00 0.00 C+0 HETATM 47 O UNK 0 3.829 3.138 -9.269 0.00 0.00 O+0 HETATM 48 C UNK 0 2.046 1.628 -8.603 0.00 0.00 C+0 HETATM 49 O UNK 0 1.214 2.777 -8.379 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.381 0.410 -6.022 0.00 0.00 C+0 HETATM 51 O UNK 0 0.179 1.747 -6.060 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.690 2.071 -2.208 0.00 0.00 C+0 HETATM 53 C UNK 0 0.560 1.162 -2.340 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.184 3.533 -2.413 0.00 0.00 C+0 HETATM 55 O UNK 0 0.438 3.661 -3.696 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.357 1.970 -0.775 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.341 1.958 0.383 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.026 2.192 1.728 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.126 1.152 2.086 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.410 -0.185 2.427 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.010 1.628 3.381 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.575 3.065 3.179 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.148 1.679 4.677 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.319 0.461 5.584 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.380 0.592 6.659 0.00 0.00 O+0 HETATM 66 O UNK 0 -4.006 -2.480 9.882 0.00 0.00 O+0 HETATM 67 C UNK 0 -3.190 -1.876 10.882 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.995 -2.786 11.163 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.322 -3.749 12.178 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.553 -3.561 9.909 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.155 -3.857 10.037 0.00 0.00 O+0 HETATM 72 C UNK 0 0.174 -4.406 6.005 0.00 0.00 C+0 HETATM 73 O UNK 0 1.455 -4.988 6.329 0.00 0.00 O+0 HETATM 74 C UNK 0 0.250 -3.882 4.577 0.00 0.00 C+0 HETATM 75 O UNK 0 0.655 -4.957 3.704 0.00 0.00 O+0 HETATM 76 C UNK 0 1.290 -2.758 4.488 0.00 0.00 C+0 HETATM 77 O UNK 0 1.188 -2.241 3.148 0.00 0.00 O+0 HETATM 78 C UNK 0 2.358 -1.545 2.701 0.00 0.00 C+0 HETATM 79 O UNK 0 2.345 -0.227 3.238 0.00 0.00 O+0 HETATM 80 C UNK 0 3.463 0.540 2.812 0.00 0.00 C+0 HETATM 81 C UNK 0 3.458 0.743 1.299 0.00 0.00 C+0 HETATM 82 O UNK 0 4.624 1.490 0.950 0.00 0.00 O+0 HETATM 83 C UNK 0 3.429 -0.617 0.584 0.00 0.00 C+0 HETATM 84 O UNK 0 3.136 -0.488 -0.823 0.00 0.00 O+0 HETATM 85 C UNK 0 4.258 -0.134 -1.637 0.00 0.00 C+0 HETATM 86 O UNK 0 4.350 1.295 -1.674 0.00 0.00 O+0 HETATM 87 C UNK 0 4.835 1.850 -2.907 0.00 0.00 C+0 HETATM 88 C UNK 0 5.399 3.230 -2.586 0.00 0.00 C+0 HETATM 89 C UNK 0 5.872 0.938 -3.571 0.00 0.00 C+0 HETATM 90 O UNK 0 6.422 1.527 -4.750 0.00 0.00 O+0 HETATM 91 C UNK 0 5.229 -0.409 -3.938 0.00 0.00 C+0 HETATM 92 O UNK 0 6.255 -1.412 -3.889 0.00 0.00 O+0 HETATM 93 C UNK 0 4.038 -0.755 -3.030 0.00 0.00 C+0 HETATM 94 O UNK 0 3.925 -2.178 -2.917 0.00 0.00 O+0 HETATM 95 C UNK 0 2.755 -2.734 -3.515 0.00 0.00 C+0 HETATM 96 O UNK 0 2.466 -3.983 -2.884 0.00 0.00 O+0 HETATM 97 C UNK 0 3.460 -5.006 -3.065 0.00 0.00 C+0 HETATM 98 C UNK 0 4.378 -5.066 -1.850 0.00 0.00 C+0 HETATM 99 C UNK 0 4.207 -4.927 -4.411 0.00 0.00 C+0 HETATM 100 O UNK 0 5.404 -4.130 -4.344 0.00 0.00 O+0 HETATM 101 C UNK 0 3.289 -4.312 -5.463 0.00 0.00 C+0 HETATM 102 O UNK 0 4.011 -4.285 -6.709 0.00 0.00 O+0 HETATM 103 C UNK 0 2.892 -2.884 -5.053 0.00 0.00 C+0 HETATM 104 O UNK 0 1.655 -2.543 -5.706 0.00 0.00 O+0 HETATM 105 C UNK 0 2.323 -1.515 1.159 0.00 0.00 C+0 HETATM 106 O UNK 0 2.484 -2.847 0.632 0.00 0.00 O+0 HETATM 107 H UNK 0 3.089 -1.101 5.905 0.00 0.00 H+0 HETATM 108 H UNK 0 1.993 -0.736 7.258 0.00 0.00 H+0 HETATM 109 H UNK 0 2.532 -2.388 6.987 0.00 0.00 H+0 HETATM 110 H UNK 0 0.802 -0.733 5.092 0.00 0.00 H+0 HETATM 111 H UNK 0 0.533 -3.264 7.825 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.287 -1.814 8.648 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.900 -3.227 8.000 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.875 2.377 6.872 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.371 1.244 8.095 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.606 0.420 8.418 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.628 2.159 8.454 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.754 -0.885 6.646 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.927 -0.080 7.687 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.133 -0.038 5.931 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.040 2.389 7.890 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.335 2.501 6.149 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.030 3.441 6.887 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.711 1.417 4.503 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.543 2.506 5.209 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.350 -0.492 4.913 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.549 -0.712 2.728 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.841 -1.073 0.972 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.043 0.101 0.471 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.617 1.946 0.773 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.686 -0.786 -1.894 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.848 -0.710 -0.372 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.473 -1.377 -0.473 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.883 0.043 -2.047 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.452 1.450 -1.225 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.342 2.981 -2.529 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.077 0.752 -4.100 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.616 2.531 -4.153 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.381 1.209 -5.678 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.281 -0.380 -7.331 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.977 -3.266 -6.348 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.460 -2.310 -6.370 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.352 -3.660 -8.154 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.797 -2.193 -7.237 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.319 -2.198 -9.085 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.943 0.739 -8.074 0.00 0.00 H+0 HETATM 147 H UNK 0 0.358 0.731 -9.655 0.00 0.00 H+0 HETATM 148 H UNK 0 3.744 -1.212 -10.544 0.00 0.00 H+0 HETATM 149 H UNK 0 3.418 -0.704 -7.540 0.00 0.00 H+0 HETATM 150 H UNK 0 4.653 -1.674 -8.347 0.00 0.00 H+0 HETATM 151 H UNK 0 1.952 -2.223 -8.836 0.00 0.00 H+0 HETATM 152 H UNK 0 4.856 0.839 -8.986 0.00 0.00 H+0 HETATM 153 H UNK 0 5.135 1.860 -11.009 0.00 0.00 H+0 HETATM 154 H UNK 0 2.639 2.189 -10.613 0.00 0.00 H+0 HETATM 155 H UNK 0 3.139 3.778 -8.999 0.00 0.00 H+0 HETATM 156 H UNK 0 2.535 1.430 -7.642 0.00 0.00 H+0 HETATM 157 H UNK 0 0.719 2.579 -7.550 0.00 0.00 H+0 HETATM 158 H UNK 0 0.341 -0.211 -5.478 0.00 0.00 H+0 HETATM 159 H UNK 0 0.269 2.060 -5.135 0.00 0.00 H+0 HETATM 160 H UNK 0 0.997 1.208 -3.341 0.00 0.00 H+0 HETATM 161 H UNK 0 1.351 1.475 -1.649 0.00 0.00 H+0 HETATM 162 H UNK 0 0.348 0.111 -2.139 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.013 4.248 -2.366 0.00 0.00 H+0 HETATM 164 H UNK 0 0.558 3.816 -1.660 0.00 0.00 H+0 HETATM 165 H UNK 0 0.761 4.580 -3.757 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.916 2.912 -0.651 0.00 0.00 H+0 HETATM 167 H UNK 0 0.229 1.026 0.408 0.00 0.00 H+0 HETATM 168 H UNK 0 0.395 2.759 0.250 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.253 2.221 2.504 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.447 3.200 1.680 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.101 -0.975 2.731 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.829 -0.580 1.600 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.687 -0.050 3.236 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.136 3.406 4.053 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.258 3.141 2.329 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.783 3.808 3.053 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.379 2.579 5.262 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.085 1.809 4.449 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.037 -0.442 5.032 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.911 -0.267 6.718 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.868 -0.884 10.544 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.802 -1.746 11.780 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.173 -2.191 11.576 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.189 -4.131 11.945 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.055 -4.535 9.846 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.060 -4.366 10.865 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.548 -5.228 6.078 0.00 0.00 H+0 HETATM 188 H UNK 0 1.624 -5.619 5.598 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.733 -3.540 4.230 0.00 0.00 H+0 HETATM 190 H UNK 0 0.786 -4.537 2.829 0.00 0.00 H+0 HETATM 191 H UNK 0 2.293 -3.192 4.599 0.00 0.00 H+0 HETATM 192 H UNK 0 3.254 -2.084 3.035 0.00 0.00 H+0 HETATM 193 H UNK 0 3.418 1.512 3.315 0.00 0.00 H+0 HETATM 194 H UNK 0 4.393 0.065 3.151 0.00 0.00 H+0 HETATM 195 H UNK 0 2.584 1.334 1.005 0.00 0.00 H+0 HETATM 196 H UNK 0 4.526 1.725 0.003 0.00 0.00 H+0 HETATM 197 H UNK 0 4.393 -1.131 0.691 0.00 0.00 H+0 HETATM 198 H UNK 0 5.179 -0.541 -1.202 0.00 0.00 H+0 HETATM 199 H UNK 0 3.977 1.994 -3.576 0.00 0.00 H+0 HETATM 200 H UNK 0 5.725 3.754 -3.489 0.00 0.00 H+0 HETATM 201 H UNK 0 6.248 3.153 -1.898 0.00 0.00 H+0 HETATM 202 H UNK 0 4.642 3.843 -2.084 0.00 0.00 H+0 HETATM 203 H UNK 0 6.706 0.773 -2.877 0.00 0.00 H+0 HETATM 204 H UNK 0 7.105 0.904 -5.065 0.00 0.00 H+0 HETATM 205 H UNK 0 4.890 -0.390 -4.979 0.00 0.00 H+0 HETATM 206 H UNK 0 5.810 -2.285 -3.769 0.00 0.00 H+0 HETATM 207 H UNK 0 3.126 -0.317 -3.458 0.00 0.00 H+0 HETATM 208 H UNK 0 1.898 -2.092 -3.279 0.00 0.00 H+0 HETATM 209 H UNK 0 2.879 -5.937 -3.076 0.00 0.00 H+0 HETATM 210 H UNK 0 4.959 -4.148 -1.724 0.00 0.00 H+0 HETATM 211 H UNK 0 3.788 -5.187 -0.935 0.00 0.00 H+0 HETATM 212 H UNK 0 5.075 -5.907 -1.926 0.00 0.00 H+0 HETATM 213 H UNK 0 4.537 -5.929 -4.710 0.00 0.00 H+0 HETATM 214 H UNK 0 5.752 -4.143 -5.261 0.00 0.00 H+0 HETATM 215 H UNK 0 2.403 -4.939 -5.617 0.00 0.00 H+0 HETATM 216 H UNK 0 3.449 -3.825 -7.372 0.00 0.00 H+0 HETATM 217 H UNK 0 3.625 -2.169 -5.434 0.00 0.00 H+0 HETATM 218 H UNK 0 1.848 -2.511 -6.667 0.00 0.00 H+0 HETATM 219 H UNK 0 1.342 -1.168 0.817 0.00 0.00 H+0 HETATM 220 H UNK 0 2.474 -2.761 -0.343 0.00 0.00 H+0 CONECT 1 2 107 108 109 CONECT 2 3 76 1 110 CONECT 3 4 2 CONECT 4 72 3 5 111 CONECT 5 4 6 CONECT 6 7 70 5 112 CONECT 7 6 66 8 113 CONECT 8 9 7 CONECT 9 11 10 8 CONECT 10 9 CONECT 11 9 64 18 12 CONECT 12 11 13 114 115 CONECT 13 12 14 116 117 CONECT 14 13 17 15 16 CONECT 15 14 118 119 120 CONECT 16 14 121 122 123 CONECT 17 18 14 124 125 CONECT 18 19 11 17 126 CONECT 19 18 20 61 CONECT 20 19 21 127 CONECT 21 20 22 128 129 CONECT 22 59 23 21 130 CONECT 23 25 56 24 22 CONECT 24 23 131 132 133 CONECT 25 23 26 134 135 CONECT 26 27 25 28 136 CONECT 27 26 137 CONECT 28 29 52 26 138 CONECT 29 30 28 CONECT 30 50 31 29 139 CONECT 31 32 30 CONECT 32 35 31 33 140 CONECT 33 34 32 141 142 CONECT 34 33 143 CONECT 35 37 32 36 144 CONECT 36 35 145 CONECT 37 50 35 38 146 CONECT 38 37 39 CONECT 39 40 48 38 147 CONECT 40 41 39 CONECT 41 44 40 42 148 CONECT 42 41 43 149 150 CONECT 43 42 151 CONECT 44 46 41 45 152 CONECT 45 44 153 CONECT 46 44 47 48 154 CONECT 47 46 155 CONECT 48 49 39 46 156 CONECT 49 48 157 CONECT 50 51 30 37 158 CONECT 51 50 159 CONECT 52 53 56 28 54 CONECT 53 52 160 161 162 CONECT 54 55 52 163 164 CONECT 55 54 165 CONECT 56 52 23 57 166 CONECT 57 58 56 167 168 CONECT 58 57 59 169 170 CONECT 59 58 22 60 61 CONECT 60 59 171 172 173 CONECT 61 63 62 19 59 CONECT 62 61 174 175 176 CONECT 63 61 64 177 178 CONECT 64 65 63 11 179 CONECT 65 64 180 CONECT 66 67 7 CONECT 67 68 66 181 182 CONECT 68 70 67 69 183 CONECT 69 68 184 CONECT 70 6 68 71 185 CONECT 71 70 186 CONECT 72 74 4 73 187 CONECT 73 72 188 CONECT 74 76 72 75 189 CONECT 75 74 190 CONECT 76 74 2 77 191 CONECT 77 78 76 CONECT 78 105 79 77 192 CONECT 79 80 78 CONECT 80 81 79 193 194 CONECT 81 83 80 82 195 CONECT 82 81 196 CONECT 83 105 81 84 197 CONECT 84 83 85 CONECT 85 93 86 84 198 CONECT 86 85 87 CONECT 87 86 89 88 199 CONECT 88 87 200 201 202 CONECT 89 91 87 90 203 CONECT 90 89 204 CONECT 91 89 93 92 205 CONECT 92 91 206 CONECT 93 91 85 94 207 CONECT 94 93 95 CONECT 95 103 96 94 208 CONECT 96 97 95 CONECT 97 99 96 98 209 CONECT 98 97 210 211 212 CONECT 99 101 97 100 213 CONECT 100 99 214 CONECT 101 103 99 102 215 CONECT 102 101 216 CONECT 103 95 101 104 217 CONECT 104 103 218 CONECT 105 78 83 106 219 CONECT 106 105 220 CONECT 107 1 CONECT 108 1 CONECT 109 1 CONECT 110 2 CONECT 111 4 CONECT 112 6 CONECT 113 7 CONECT 114 12 CONECT 115 12 CONECT 116 13 CONECT 117 13 CONECT 118 15 CONECT 119 15 CONECT 120 15 CONECT 121 16 CONECT 122 16 CONECT 123 16 CONECT 124 17 CONECT 125 17 CONECT 126 18 CONECT 127 20 CONECT 128 21 CONECT 129 21 CONECT 130 22 CONECT 131 24 CONECT 132 24 CONECT 133 24 CONECT 134 25 CONECT 135 25 CONECT 136 26 CONECT 137 27 CONECT 138 28 CONECT 139 30 CONECT 140 32 CONECT 141 33 CONECT 142 33 CONECT 143 34 CONECT 144 35 CONECT 145 36 CONECT 146 37 CONECT 147 39 CONECT 148 41 CONECT 149 42 CONECT 150 42 CONECT 151 43 CONECT 152 44 CONECT 153 45 CONECT 154 46 CONECT 155 47 CONECT 156 48 CONECT 157 49 CONECT 158 50 CONECT 159 51 CONECT 160 53 CONECT 161 53 CONECT 162 53 CONECT 163 54 CONECT 164 54 CONECT 165 55 CONECT 166 56 CONECT 167 57 CONECT 168 57 CONECT 169 58 CONECT 170 58 CONECT 171 60 CONECT 172 60 CONECT 173 60 CONECT 174 62 CONECT 175 62 CONECT 176 62 CONECT 177 63 CONECT 178 63 CONECT 179 64 CONECT 180 65 CONECT 181 67 CONECT 182 67 CONECT 183 68 CONECT 184 69 CONECT 185 70 CONECT 186 71 CONECT 187 72 CONECT 188 73 CONECT 189 74 CONECT 190 75 CONECT 191 76 CONECT 192 78 CONECT 193 80 CONECT 194 80 CONECT 195 81 CONECT 196 82 CONECT 197 83 CONECT 198 85 CONECT 199 87 CONECT 200 88 CONECT 201 88 CONECT 202 88 CONECT 203 89 CONECT 204 90 CONECT 205 91 CONECT 206 92 CONECT 207 93 CONECT 208 95 CONECT 209 97 CONECT 210 98 CONECT 211 98 CONECT 212 98 CONECT 213 99 CONECT 214 100 CONECT 215 101 CONECT 216 102 CONECT 217 103 CONECT 218 104 CONECT 219 105 CONECT 220 106 MASTER 0 0 0 0 0 0 0 0 220 0 462 0 END SMILES for NP0041996 (virgaureasaponin 4)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])[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[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0041996 (virgaureasaponin 4)InChI=1S/C70H114O36/c1-24-37(78)42(83)46(87)58(95-24)104-55-44(85)38(79)25(2)96-63(55)101-52-31(76)22-93-57(49(52)90)100-51-26(3)97-59(48(89)45(51)86)103-54-39(80)30(75)21-94-62(54)106-64(92)70-15-14-65(4,5)16-28(70)27-10-11-35-66(6)17-29(74)56(67(7,23-73)34(66)12-13-68(35,8)69(27,9)18-36(70)77)105-61-50(91)53(41(82)33(20-72)99-61)102-60-47(88)43(84)40(81)32(19-71)98-60/h10,24-26,28-63,71-91H,11-23H2,1-9H3/t24-,25+,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+,59+,60+,61+,62+,63+,66+,67+,68-,69-,70-/m1/s1 3D Structure for NP0041996 (virgaureasaponin 4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H114O36 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1531.6460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1530.70898 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,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}-5,11-dihydroxy-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-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,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}-5,11-dihydroxy-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-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])[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[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H114O36/c1-24-37(78)42(83)46(87)58(95-24)104-55-44(85)38(79)25(2)96-63(55)101-52-31(76)22-93-57(49(52)90)100-51-26(3)97-59(48(89)45(51)86)103-54-39(80)30(75)21-94-62(54)106-64(92)70-15-14-65(4,5)16-28(70)27-10-11-35-66(6)17-29(74)56(67(7,23-73)34(66)12-13-68(35,8)69(27,9)18-36(70)77)105-61-50(91)53(41(82)33(20-72)99-61)102-60-47(88)43(84)40(81)32(19-71)98-60/h10,24-26,28-63,71-91H,11-23H2,1-9H3/t24-,25+,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+,59+,60+,61+,62+,63+,66+,67+,68-,69-,70-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XRWRZRWAZGBRSJ-NSYCPEBESA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71573891 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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