Showing NP-Card for kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+ (NP0030871)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:06:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:59:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030871 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+ is found in Planchonia grandis. kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+ was first documented in 2003 (Crublet, M. -L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030871 (kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+)
Mrv1652306202100063D
186196 0 0 0 0 999 V2000
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M END
3D MOL for NP0030871 (kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+)
RDKit 3D
186196 0 0 0 0 0 0 0 0999 V2000
4.8748 -7.3869 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6286 -6.5074 1.3410 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.9765 -6.6951 -0.9942 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8537 -7.0055 -1.8604 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 -6.0775 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -5.5509 -3.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 -4.5104 -3.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 -3.9831 -4.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5770 -5.2792 -1.2496 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0034 -5.3522 -1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2948 -4.4029 -0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8072 -3.0682 -0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7580 -2.0944 -0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.9474 -1.4022 -2.4683 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1251 -1.3512 -3.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4343 -0.0027 -2.0590 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.7978 1.4093 0.2498 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3278 -6.1112 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 -4.8249 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9818 -2.4016 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
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80 79 1 0
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6 7 2 0
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66 67 2 0
67 6 1 0
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101103 1 0
26 27 1 0
66 65 1 0
10 11 1 0
11 13 1 0
13 57 2 0
57 65 1 0
103104 2 0
57 58 1 0
104 98 1 0
11 12 2 0
6 5 1 0
15 16 1 0
8 9 1 0
13 14 1 0
16 17 1 0
58 59 2 0
17 30 1 0
59 60 1 0
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32 44 1 0
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44 15 1 0
63 64 2 0
64 58 1 0
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30 31 1 0
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101102 1 0
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56 50 1 0
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24 25 1 0
28 29 1 0
22 23 1 0
36 37 1 0
32 33 1 0
44 45 1 0
15 14 1 0
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2 1 1 0
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23118 1 0
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22117 1 1
28125 1 1
26123 1 1
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36131 1 1
43140 1 0
15112 1 1
30127 1 1
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90177 1 1
78165 1 6
48142 1 0
49143 1 0
51144 1 0
52145 1 0
55147 1 0
56148 1 0
54146 1 0
M END
3D SDF for NP0030871 (kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+)
Mrv1652306202100063D
186196 0 0 0 0 999 V2000
4.8748 -7.3869 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6286 -6.5074 1.3410 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6396 -6.9244 0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 -6.6951 -0.9942 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8537 -7.0055 -1.8604 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 -6.0775 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -5.5509 -3.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 -4.5104 -3.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9446 -1.0363 -0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 0.0710 -0.5235 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7779 0.9230 0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6729 1.8894 -0.1629 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9653 1.9337 0.6858 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.1652 3.0165 2.6933 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.6328 0.8102 -1.7920 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6793 1.8378 -1.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 2.2786 -2.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 1.9516 -3.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 3.2044 -1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 3.6760 -2.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1741 4.5607 -2.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2145 4.6984 -3.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3043 5.5375 -3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 6.2471 -1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 7.0736 -1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3367 6.1317 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 5.2952 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 -2.9514 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3069 -4.1530 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -4.5878 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1516 -5.6537 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1163 -1.9851 -1.4559 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4343 -0.0027 -2.0590 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.5800 2.7207 2.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.1674 2.9035 0.3970 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.1987 0.1289 0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 -4.9997 1.2246 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3588 -4.2554 2.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 -4.2661 3.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0006 -4.9603 3.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 -3.3018 4.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5533 -2.3725 4.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9280 -1.3694 4.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 -0.1688 4.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7794 0.7698 5.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4592 0.5014 6.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8991 -0.6655 7.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 -1.6039 6.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0617 -5.9330 -4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0082 3.3765 -3.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1420 1.1772 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5797 0.4171 4.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6168 2.8090 3.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9144 4.2418 3.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7935 4.8699 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.0727 2.6573 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8587 -0.9079 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0253 -4.8023 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 -3.3757 5.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 -2.3121 3.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 0.0414 3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4643 1.6899 4.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7336 2.0050 6.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6518 -0.8562 8.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 -2.5283 6.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
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21 22 1 0 0 0 0
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88 80 1 0 0 0 0
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55 56 2 0 0 0 0
56 50 1 0 0 0 0
82 84 1 0 0 0 0
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93 94 1 0 0 0 0
19 18 1 0 0 0 0
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22 23 1 0 0 0 0
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2 1 1 0 0 0 0
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74 75 1 0 0 0 0
90 91 1 0 0 0 0
29126 1 0 0 0 0
25122 1 0 0 0 0
24121 1 1 0 0 0
20116 1 6 0 0 0
23118 1 0 0 0 0
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28125 1 1 0 0 0
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27124 1 0 0 0 0
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100183 1 0 0 0 0
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104186 1 0 0 0 0
102184 1 0 0 0 0
34130 1 1 0 0 0
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40137 1 1 0 0 0
41138 1 0 0 0 0
42139 1 6 0 0 0
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37134 1 0 0 0 0
36131 1 1 0 0 0
43140 1 0 0 0 0
15112 1 1 0 0 0
30127 1 1 0 0 0
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32129 1 6 0 0 0
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51144 1 0 0 0 0
52145 1 0 0 0 0
55147 1 0 0 0 0
56148 1 0 0 0 0
54146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0030871
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(OC3=C(OC4=C([H])C(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C6=C([H])C([H])=C(O[H])C([H])=C6[H])[C@@]([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])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])=C([H])C(O[H])=C4C3=O)C3=C([H])C([H])=C(O[H])C([H])=C3[H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H82O35/c1-25-43(76)49(82)52(85)64(91-25)90-24-39-47(80)60(102-66-54(87)51(84)45(78)27(3)93-66)63(100-41(75)21-11-31-8-16-34(71)17-9-31)69(98-39)104-61-48(81)42-37(73)22-36(23-38(42)97-58(61)32-12-18-35(72)19-13-32)96-67-56(89)62(57(29(5)95-67)99-40(74)20-10-30-6-14-33(70)15-7-30)103-68-55(88)59(46(79)28(4)94-68)101-65-53(86)50(83)44(77)26(2)92-65/h6-23,25-29,39,43-47,49-57,59-60,62-73,76-80,82-89H,24H2,1-5H3/b20-10+,21-11+/t25-,26-,27-,28-,29-,39+,43-,44-,45-,46-,47+,49+,50+,51+,52+,53+,54-,55+,56+,57-,59+,60-,62-,63+,64+,65-,66-,67-,68-,69-/m0/s1
> <INCHI_KEY>
GLZCDOPYAWLZBE-SQHCFUEUSA-N
> <FORMULA>
C69H82O35
> <MOLECULAR_WEIGHT>
1471.38
> <EXACT_MASS>
1470.46366434
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
140.7403598904973
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-[(7-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-5-hydroxy-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
2.24
> <JCHEM_LOGP>
1.5025199756666656
> <ALOGPS_LOGS>
-3.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.450784001012027
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.079161027470553
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9475490838776652
> <JCHEM_POLAR_SURFACE_AREA>
533.5700000000003
> <JCHEM_REFRACTIVITY>
344.4709
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.50e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-[(7-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-5-hydroxy-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030871 (kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+)
RDKit 3D
186196 0 0 0 0 0 0 0 0999 V2000
4.8748 -7.3869 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6286 -6.5074 1.3410 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6396 -6.9244 0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 -6.6951 -0.9942 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8537 -7.0055 -1.8604 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 -6.0775 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -5.5509 -3.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 -4.5104 -3.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 -3.9831 -4.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0020 -3.9964 -2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8770 -2.8075 -2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2259 -2.2528 -3.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2759 -2.2462 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9446 -1.0363 -0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 0.0710 -0.5235 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7779 0.9230 0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6729 1.8894 -0.1629 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9653 1.9337 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7998 1.8782 2.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1652 3.0165 2.6933 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7513 2.9132 2.5589 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 3.9301 3.2356 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1479 5.2863 2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3232 3.9134 4.7416 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8179 2.6779 5.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8281 3.9988 5.0146 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3260 5.3134 4.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5936 2.9762 4.1763 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0030871 (kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+)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 4.875 -7.387 1.258 0.00 0.00 C+0 HETATM 2 C UNK 0 3.629 -6.507 1.341 0.00 0.00 C+0 HETATM 3 O UNK 0 2.640 -6.924 0.385 0.00 0.00 O+0 HETATM 4 C UNK 0 2.977 -6.695 -0.994 0.00 0.00 C+0 HETATM 5 O UNK 0 1.854 -7.005 -1.860 0.00 0.00 O+0 HETATM 6 C UNK 0 0.852 -6.077 -1.905 0.00 0.00 C+0 HETATM 7 C UNK 0 0.543 -5.551 -3.159 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.381 -4.510 -3.267 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.638 -3.983 -4.500 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.002 -3.996 -2.122 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.877 -2.808 -2.149 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.226 -2.253 -3.186 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.276 -2.246 -0.827 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.945 -1.036 -0.841 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.089 0.071 -0.524 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.778 0.923 0.390 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.673 1.889 -0.163 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.965 1.934 0.686 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.800 1.878 2.103 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.165 3.017 2.693 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.751 2.913 2.559 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.003 3.930 3.236 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.148 5.286 2.554 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.323 3.913 4.742 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.818 2.678 5.294 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.828 3.999 5.015 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.326 5.313 4.742 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.594 2.976 4.176 0.00 0.00 C+0 HETATM 29 O UNK 0 -6.006 3.233 4.303 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.056 1.628 -1.629 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.844 2.715 -2.136 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.830 1.424 -2.532 0.00 0.00 C+0 HETATM 33 O UNK 0 -3.233 0.499 -3.559 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.134 1.010 -4.883 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.299 1.786 -5.184 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.511 1.010 -5.227 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.646 1.967 -5.582 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.424 -0.149 -6.230 0.00 0.00 C+0 HETATM 39 O UNK 0 -6.606 -0.954 -6.195 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.211 -1.021 -5.910 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.086 -2.038 -6.920 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.953 -0.158 -5.874 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.823 -0.985 -5.562 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.633 0.810 -1.792 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.679 1.838 -1.415 0.00 0.00 O+0 HETATM 46 C UNK 0 0.099 2.279 -2.434 0.00 0.00 C+0 HETATM 47 O UNK 0 0.002 1.952 -3.605 0.00 0.00 O+0 HETATM 48 C UNK 0 1.117 3.204 -1.900 0.00 0.00 C+0 HETATM 49 C UNK 0 2.050 3.676 -2.742 0.00 0.00 C+0 HETATM 50 C UNK 0 3.174 4.561 -2.399 0.00 0.00 C+0 HETATM 51 C UNK 0 4.215 4.698 -3.334 0.00 0.00 C+0 HETATM 52 C UNK 0 5.304 5.537 -3.083 0.00 0.00 C+0 HETATM 53 C UNK 0 5.356 6.247 -1.891 0.00 0.00 C+0 HETATM 54 O UNK 0 6.398 7.074 -1.601 0.00 0.00 O+0 HETATM 55 C UNK 0 4.337 6.132 -0.955 0.00 0.00 C+0 HETATM 56 C UNK 0 3.245 5.295 -1.209 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.000 -2.951 0.290 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.333 -2.475 1.657 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.390 -2.614 2.689 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.632 -2.084 3.961 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.812 -1.397 4.208 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.043 -0.792 5.408 0.00 0.00 O+0 HETATM 63 C UNK 0 -3.783 -1.295 3.224 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.551 -1.847 1.960 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.307 -4.153 0.288 0.00 0.00 O+0 HETATM 66 C UNK 0 -0.746 -4.588 -0.886 0.00 0.00 C+0 HETATM 67 C UNK 0 0.152 -5.654 -0.780 0.00 0.00 C+0 HETATM 68 C UNK 0 3.577 -5.279 -1.250 0.00 0.00 C+0 HETATM 69 O UNK 0 5.003 -5.352 -1.439 0.00 0.00 O+0 HETATM 70 C UNK 0 3.295 -4.403 -0.032 0.00 0.00 C+0 HETATM 71 O UNK 0 3.807 -3.068 -0.240 0.00 0.00 O+0 HETATM 72 C UNK 0 2.758 -2.094 -0.184 0.00 0.00 C+0 HETATM 73 O UNK 0 2.116 -1.985 -1.456 0.00 0.00 O+0 HETATM 74 C UNK 0 2.947 -1.402 -2.468 0.00 0.00 C+0 HETATM 75 C UNK 0 2.125 -1.351 -3.752 0.00 0.00 C+0 HETATM 76 C UNK 0 3.434 -0.003 -2.059 0.00 0.00 C+0 HETATM 77 O UNK 0 4.310 0.552 -3.046 0.00 0.00 O+0 HETATM 78 C UNK 0 4.183 -0.076 -0.721 0.00 0.00 C+0 HETATM 79 O UNK 0 4.481 1.280 -0.297 0.00 0.00 O+0 HETATM 80 C UNK 0 5.798 1.409 0.250 0.00 0.00 C+0 HETATM 81 O UNK 0 5.940 0.697 1.478 0.00 0.00 O+0 HETATM 82 C UNK 0 5.217 1.255 2.583 0.00 0.00 C+0 HETATM 83 C UNK 0 5.513 0.387 3.802 0.00 0.00 C+0 HETATM 84 C UNK 0 5.580 2.721 2.838 0.00 0.00 C+0 HETATM 85 O UNK 0 4.744 3.278 3.857 0.00 0.00 O+0 HETATM 86 C UNK 0 5.388 3.529 1.553 0.00 0.00 C+0 HETATM 87 O UNK 0 5.833 4.873 1.801 0.00 0.00 O+0 HETATM 88 C UNK 0 6.167 2.904 0.397 0.00 0.00 C+0 HETATM 89 O UNK 0 7.570 3.090 0.670 0.00 0.00 O+0 HETATM 90 C UNK 0 3.296 -0.747 0.326 0.00 0.00 C+0 HETATM 91 O UNK 0 2.199 0.129 0.652 0.00 0.00 O+0 HETATM 92 C UNK 0 3.946 -5.000 1.225 0.00 0.00 C+0 HETATM 93 O UNK 0 3.359 -4.255 2.324 0.00 0.00 O+0 HETATM 94 C UNK 0 4.033 -4.266 3.497 0.00 0.00 C+0 HETATM 95 O UNK 0 5.001 -4.960 3.759 0.00 0.00 O+0 HETATM 96 C UNK 0 3.446 -3.302 4.453 0.00 0.00 C+0 HETATM 97 C UNK 0 2.553 -2.373 4.077 0.00 0.00 C+0 HETATM 98 C UNK 0 1.928 -1.369 4.946 0.00 0.00 C+0 HETATM 99 C UNK 0 1.503 -0.169 4.357 0.00 0.00 C+0 HETATM 100 C UNK 0 0.779 0.770 5.092 0.00 0.00 C+0 HETATM 101 C UNK 0 0.459 0.501 6.415 0.00 0.00 C+0 HETATM 102 O UNK 0 -0.322 1.352 7.139 0.00 0.00 O+0 HETATM 103 C UNK 0 0.899 -0.666 7.029 0.00 0.00 C+0 HETATM 104 C UNK 0 1.632 -1.604 6.295 0.00 0.00 C+0 HETATM 105 H UNK 0 5.427 -7.237 0.327 0.00 0.00 H+0 HETATM 106 H UNK 0 5.556 -7.179 2.089 0.00 0.00 H+0 HETATM 107 H UNK 0 4.596 -8.445 1.294 0.00 0.00 H+0 HETATM 108 H UNK 0 3.172 -6.702 2.319 0.00 0.00 H+0 HETATM 109 H UNK 0 3.728 -7.446 -1.265 0.00 0.00 H+0 HETATM 110 H UNK 0 1.062 -5.933 -4.034 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.112 -4.431 -5.182 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.196 -0.262 0.023 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.179 2.865 -0.082 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.575 2.808 0.428 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.569 1.050 0.446 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.545 3.922 2.207 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.954 3.628 3.119 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.846 5.209 1.504 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.176 5.654 2.547 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.517 6.037 3.040 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.796 4.732 5.243 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.097 1.966 4.676 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.028 3.806 6.075 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.301 5.225 4.803 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.412 1.972 4.581 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.433 2.556 3.741 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.696 0.738 -1.685 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.931 2.576 -3.100 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.559 2.390 -2.975 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.255 1.657 -4.968 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.720 0.618 -4.224 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.616 1.462 -5.582 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.483 2.416 -6.569 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.686 2.794 -4.865 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.331 0.239 -7.253 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.372 -1.765 -6.692 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.358 -1.559 -4.966 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.195 -2.420 -6.775 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.773 0.245 -6.878 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.976 -1.363 -4.661 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.120 0.085 -2.438 0.00 0.00 H+0 HETATM 142 H UNK 0 1.079 3.430 -0.843 0.00 0.00 H+0 HETATM 143 H UNK 0 2.008 3.377 -3.791 0.00 0.00 H+0 HETATM 144 H UNK 0 4.184 4.156 -4.278 0.00 0.00 H+0 HETATM 145 H UNK 0 6.091 5.625 -3.826 0.00 0.00 H+0 HETATM 146 H UNK 0 6.971 7.146 -2.381 0.00 0.00 H+0 HETATM 147 H UNK 0 4.390 6.692 -0.024 0.00 0.00 H+0 HETATM 148 H UNK 0 2.457 5.245 -0.463 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.441 -3.114 2.507 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.883 -2.201 4.737 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.255 -0.900 5.970 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.710 -0.765 3.422 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.325 -1.736 1.203 0.00 0.00 H+0 HETATM 154 H UNK 0 0.328 -6.111 0.190 0.00 0.00 H+0 HETATM 155 H UNK 0 3.192 -4.825 -2.167 0.00 0.00 H+0 HETATM 156 H UNK 0 5.314 -4.428 -1.498 0.00 0.00 H+0 HETATM 157 H UNK 0 2.215 -4.354 0.130 0.00 0.00 H+0 HETATM 158 H UNK 0 1.982 -2.402 0.528 0.00 0.00 H+0 HETATM 159 H UNK 0 3.806 -2.061 -2.653 0.00 0.00 H+0 HETATM 160 H UNK 0 2.695 -0.926 -4.583 0.00 0.00 H+0 HETATM 161 H UNK 0 1.805 -2.359 -4.036 0.00 0.00 H+0 HETATM 162 H UNK 0 1.213 -0.761 -3.610 0.00 0.00 H+0 HETATM 163 H UNK 0 2.578 0.673 -1.967 0.00 0.00 H+0 HETATM 164 H UNK 0 4.451 1.480 -2.784 0.00 0.00 H+0 HETATM 165 H UNK 0 5.112 -0.643 -0.867 0.00 0.00 H+0 HETATM 166 H UNK 0 6.514 0.966 -0.453 0.00 0.00 H+0 HETATM 167 H UNK 0 4.142 1.177 2.384 0.00 0.00 H+0 HETATM 168 H UNK 0 5.271 -0.660 3.592 0.00 0.00 H+0 HETATM 169 H UNK 0 4.939 0.708 4.677 0.00 0.00 H+0 HETATM 170 H UNK 0 6.580 0.417 4.052 0.00 0.00 H+0 HETATM 171 H UNK 0 6.617 2.809 3.185 0.00 0.00 H+0 HETATM 172 H UNK 0 4.914 4.242 3.831 0.00 0.00 H+0 HETATM 173 H UNK 0 4.321 3.592 1.312 0.00 0.00 H+0 HETATM 174 H UNK 0 6.793 4.870 1.605 0.00 0.00 H+0 HETATM 175 H UNK 0 5.952 3.447 -0.528 0.00 0.00 H+0 HETATM 176 H UNK 0 8.073 2.657 -0.044 0.00 0.00 H+0 HETATM 177 H UNK 0 3.859 -0.908 1.250 0.00 0.00 H+0 HETATM 178 H UNK 0 2.581 1.027 0.702 0.00 0.00 H+0 HETATM 179 H UNK 0 5.025 -4.802 1.227 0.00 0.00 H+0 HETATM 180 H UNK 0 3.826 -3.376 5.465 0.00 0.00 H+0 HETATM 181 H UNK 0 2.234 -2.312 3.039 0.00 0.00 H+0 HETATM 182 H UNK 0 1.711 0.041 3.311 0.00 0.00 H+0 HETATM 183 H UNK 0 0.464 1.690 4.611 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.734 2.005 6.530 0.00 0.00 H+0 HETATM 185 H UNK 0 0.652 -0.856 8.070 0.00 0.00 H+0 HETATM 186 H UNK 0 1.928 -2.528 6.783 0.00 0.00 H+0 CONECT 1 2 105 106 107 CONECT 2 3 92 1 108 CONECT 3 4 2 CONECT 4 68 3 5 109 CONECT 5 4 6 CONECT 6 7 67 5 CONECT 7 6 8 110 CONECT 8 7 10 9 CONECT 9 8 111 CONECT 10 8 66 11 CONECT 11 10 13 12 CONECT 12 11 CONECT 13 11 57 14 CONECT 14 13 15 CONECT 15 16 44 14 112 CONECT 16 15 17 CONECT 17 16 30 18 113 CONECT 18 17 19 114 115 CONECT 19 20 18 CONECT 20 19 28 21 116 CONECT 21 20 22 CONECT 22 24 21 23 117 CONECT 23 22 118 119 120 CONECT 24 22 26 25 121 CONECT 25 24 122 CONECT 26 27 24 28 123 CONECT 27 26 124 CONECT 28 26 20 29 125 CONECT 29 28 126 CONECT 30 17 32 31 127 CONECT 31 30 128 CONECT 32 30 44 33 129 CONECT 33 34 32 CONECT 34 42 35 33 130 CONECT 35 36 34 CONECT 36 38 35 37 131 CONECT 37 36 132 133 134 CONECT 38 40 36 39 135 CONECT 39 38 136 CONECT 40 42 38 41 137 CONECT 41 40 138 CONECT 42 34 40 43 139 CONECT 43 42 140 CONECT 44 32 15 45 141 CONECT 45 46 44 CONECT 46 45 48 47 CONECT 47 46 CONECT 48 46 49 142 CONECT 49 48 50 143 CONECT 50 49 51 56 CONECT 51 50 52 144 CONECT 52 51 53 145 CONECT 53 52 55 54 CONECT 54 53 146 CONECT 55 53 56 147 CONECT 56 55 50 148 CONECT 57 13 65 58 CONECT 58 57 59 64 CONECT 59 58 60 149 CONECT 60 59 61 150 CONECT 61 60 63 62 CONECT 62 61 151 CONECT 63 61 64 152 CONECT 64 63 58 153 CONECT 65 66 57 CONECT 66 67 10 65 CONECT 67 66 6 154 CONECT 68 70 4 69 155 CONECT 69 68 156 CONECT 70 92 68 71 157 CONECT 71 72 70 CONECT 72 90 73 71 158 CONECT 73 72 74 CONECT 74 73 76 75 159 CONECT 75 74 160 161 162 CONECT 76 78 74 77 163 CONECT 77 76 164 CONECT 78 76 90 79 165 CONECT 79 80 78 CONECT 80 79 88 81 166 CONECT 81 80 82 CONECT 82 81 84 83 167 CONECT 83 82 168 169 170 CONECT 84 86 82 85 171 CONECT 85 84 172 CONECT 86 87 84 88 173 CONECT 87 86 174 CONECT 88 86 80 89 175 CONECT 89 88 176 CONECT 90 78 72 91 177 CONECT 91 90 178 CONECT 92 70 2 93 179 CONECT 93 94 92 CONECT 94 96 95 93 CONECT 95 94 CONECT 96 94 97 180 CONECT 97 98 96 181 CONECT 98 97 99 104 CONECT 99 98 100 182 CONECT 100 99 101 183 CONECT 101 100 103 102 CONECT 102 101 184 CONECT 103 101 104 185 CONECT 104 103 98 186 CONECT 105 1 CONECT 106 1 CONECT 107 1 CONECT 108 2 CONECT 109 4 CONECT 110 7 CONECT 111 9 CONECT 112 15 CONECT 113 17 CONECT 114 18 CONECT 115 18 CONECT 116 20 CONECT 117 22 CONECT 118 23 CONECT 119 23 CONECT 120 23 CONECT 121 24 CONECT 122 25 CONECT 123 26 CONECT 124 27 CONECT 125 28 CONECT 126 29 CONECT 127 30 CONECT 128 31 CONECT 129 32 CONECT 130 34 CONECT 131 36 CONECT 132 37 CONECT 133 37 CONECT 134 37 CONECT 135 38 CONECT 136 39 CONECT 137 40 CONECT 138 41 CONECT 139 42 CONECT 140 43 CONECT 141 44 CONECT 142 48 CONECT 143 49 CONECT 144 51 CONECT 145 52 CONECT 146 54 CONECT 147 55 CONECT 148 56 CONECT 149 59 CONECT 150 60 CONECT 151 62 CONECT 152 63 CONECT 153 64 CONECT 154 67 CONECT 155 68 CONECT 156 69 CONECT 157 70 CONECT 158 72 CONECT 159 74 CONECT 160 75 CONECT 161 75 CONECT 162 75 CONECT 163 76 CONECT 164 77 CONECT 165 78 CONECT 166 80 CONECT 167 82 CONECT 168 83 CONECT 169 83 CONECT 170 83 CONECT 171 84 CONECT 172 85 CONECT 173 86 CONECT 174 87 CONECT 175 88 CONECT 176 89 CONECT 177 90 CONECT 178 91 CONECT 179 92 CONECT 180 96 CONECT 181 97 CONECT 182 99 CONECT 183 100 CONECT 184 102 CONECT 185 103 CONECT 186 104 MASTER 0 0 0 0 0 0 0 0 186 0 392 0 END 3D PDB for NP0030871 (kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+)SMILES for NP0030871 (kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+)[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(OC3=C(OC4=C([H])C(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C6=C([H])C([H])=C(O[H])C([H])=C6[H])[C@@]([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])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])=C([H])C(O[H])=C4C3=O)C3=C([H])C([H])=C(O[H])C([H])=C3[H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H] INCHI for NP0030871 (kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+)InChI=1S/C69H82O35/c1-25-43(76)49(82)52(85)64(91-25)90-24-39-47(80)60(102-66-54(87)51(84)45(78)27(3)93-66)63(100-41(75)21-11-31-8-16-34(71)17-9-31)69(98-39)104-61-48(81)42-37(73)22-36(23-38(42)97-58(61)32-12-18-35(72)19-13-32)96-67-56(89)62(57(29(5)95-67)99-40(74)20-10-30-6-14-33(70)15-7-30)103-68-55(88)59(46(79)28(4)94-68)101-65-53(86)50(83)44(77)26(2)92-65/h6-23,25-29,39,43-47,49-57,59-60,62-73,76-80,82-89H,24H2,1-5H3/b20-10+,21-11+/t25-,26-,27-,28-,29-,39+,43-,44-,45-,46-,47+,49+,50+,51+,52+,53+,54-,55+,56+,57-,59+,60-,62-,63+,64+,65-,66-,67-,68-,69-/m0/s1 Structure for NP0030871 (kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+)
3D Structure for NP0030871 (kaempferol-3-O-[alpha-L-rhamnopyranosyl(1-6)-{alpha-L-rhamnopyranosyl(1-3+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C69H82O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1471.3800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1470.46366 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5R,6R)-2-[(7-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-5-hydroxy-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5R,6R)-2-[(7-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-5-hydroxy-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(OC3=C(OC4=C([H])C(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C6=C([H])C([H])=C(O[H])C([H])=C6[H])[C@@]([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])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])=C([H])C(O[H])=C4C3=O)C3=C([H])C([H])=C(O[H])C([H])=C3[H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H82O35/c1-25-43(76)49(82)52(85)64(91-25)90-24-39-47(80)60(102-66-54(87)51(84)45(78)27(3)93-66)63(100-41(75)21-11-31-8-16-34(71)17-9-31)69(98-39)104-61-48(81)42-37(73)22-36(23-38(42)97-58(61)32-12-18-35(72)19-13-32)96-67-56(89)62(57(29(5)95-67)99-40(74)20-10-30-6-14-33(70)15-7-30)103-68-55(88)59(46(79)28(4)94-68)101-65-53(86)50(83)44(77)26(2)92-65/h6-23,25-29,39,43-47,49-57,59-60,62-73,76-80,82-89H,24H2,1-5H3/b20-10+,21-11+/t25-,26-,27-,28-,29-,39+,43-,44-,45-,46-,47+,49+,50+,51+,52+,53+,54-,55+,56+,57-,59+,60-,62-,63+,64+,65-,66-,67-,68-,69-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GLZCDOPYAWLZBE-SQHCFUEUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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