Showing NP-Card for 3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+ (NP0039563)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:57:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039563 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+ is found in Albizia procera. 3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+ was first documented in 2010 (Miyase, T., et al.). Based on a literature review very few articles have been published on 3beta-[6-O-[2-O-(beta-D-Xylopyranosyl)-beta-D-galactopyranosyl]-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyloxy]-16alpha-(beta-D-glucopyranosyloxy)oleana-12-ene-28-oic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039563 (3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+)
Mrv1652306202123573D
168176 0 0 0 0 999 V2000
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M END
3D MOL for NP0039563 (3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+)
RDKit 3D
168176 0 0 0 0 0 0 0 0999 V2000
-7.3040 4.7335 4.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8544 5.0018 5.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4466 5.3336 6.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0135 4.8279 3.9792 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5459 4.8911 4.1102 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8368 4.1927 2.9248 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3408 2.8520 2.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7250 2.0308 1.8736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6902 1.1359 2.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0404 0.1482 1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0514 -0.7487 0.8154 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7431 5.6694 5.2369 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 4.9771 5.0670 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.3285 4.1454 6.3222 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.0947 3.9007 7.1976 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8335 5.4675 5.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
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21 20 2 0
18102 1 6
20 19 1 0
47 48 1 6
78 76 1 0
49 51 1 1
76 53 1 0
11 12 1 1
53 52 1 0
22106 1 1
52 6 1 0
16 17 1 1
24 26 1 6
76 77 1 0
33 34 1 0
78 79 1 0
30 31 2 0
5 4 1 0
30 32 1 0
4 2 1 0
2 3 2 0
54 55 1 0
2 1 1 0
6 5 1 0
5 78 1 0
11 13 1 0
22 29 1 0
22 23 1 0
29 28 1 0
11 18 1 0
13 14 1 0
14 15 1 0
15 16 1 0
35 44 1 0
44 42 1 0
42 40 1 0
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42 43 1 0
44 45 1 0
9 8 1 0
38 39 1 0
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21 22 1 0
47 46 1 0
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9 10 1 0
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49 13 1 0
11 10 1 0
18 16 1 0
29 30 1 1
56 65 1 0
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58 57 1 0
57 56 1 0
61 62 1 0
63 64 1 0
65 66 1 0
28 27 1 0
59 60 1 0
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27 24 1 0
24 25 1 0
24 23 1 0
21 47 1 0
18 19 1 0
16 47 1 0
13 94 1 6
67 74 1 0
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72 70 1 0
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70 71 1 0
72 73 1 0
74 75 1 0
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58 59 1 0
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76165 1 1
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5 84 1 1
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54144 1 0
54145 1 0
53143 1 6
28117 1 0
28118 1 0
27115 1 0
27116 1 0
23107 1 0
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46132 1 0
46133 1 0
33120 1 6
20105 1 0
19103 1 0
19104 1 0
14 95 1 0
14 96 1 0
15 97 1 0
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9 87 1 0
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8 86 1 6
10 89 1 0
10 90 1 0
50137 1 0
50138 1 0
50139 1 0
25109 1 0
25110 1 0
25111 1 0
48134 1 0
48135 1 0
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51140 1 0
51141 1 0
51142 1 0
12 91 1 0
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26112 1 0
26113 1 0
26114 1 0
32119 1 0
1 80 1 0
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35121 1 6
40126 1 1
41127 1 0
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43129 1 0
44130 1 1
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38123 1 0
38124 1 0
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39125 1 0
56146 1 1
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62152 1 0
63153 1 1
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59148 1 0
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60150 1 0
67156 1 6
70159 1 1
71160 1 0
72161 1 6
73162 1 0
74163 1 1
75164 1 0
69157 1 0
69158 1 0
M END
3D SDF for NP0039563 (3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+)
Mrv1652306202123573D
168176 0 0 0 0 999 V2000
-7.3040 4.7335 4.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8544 5.0018 5.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0135 4.8279 3.9792 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8368 4.1927 2.9248 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3408 2.8520 2.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7250 2.0308 1.8736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6902 1.1359 2.5586 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0404 0.1482 1.5921 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.1277 0.1922 0.1595 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0820 -0.6181 -0.7412 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3156 -1.2520 -1.9045 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1437 -2.1831 -1.4850 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.2728 -1.4739 -0.3746 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1140 -2.3858 0.0771 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.5243 -2.4832 -7.2498 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5458 -3.2896 -6.6405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 -3.4336 -3.7861 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1793 -2.5273 -2.7715 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7604 -1.2186 -3.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8291 1.2203 1.1211 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6473 2.2448 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8354 0.5793 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 4.2046 3.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 5.5208 3.1518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6639 5.4011 3.2679 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0761 4.3751 4.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5895 4.8403 5.4236 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7431 5.6694 5.2369 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 4.9771 5.0670 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0624 4.2094 3.7347 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3793 3.7239 3.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3285 4.1454 6.3222 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9347 2.8860 5.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 3.9007 7.1976 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3699 2.7889 8.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8706 3.6080 6.3292 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7935 3.2774 7.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 2.8021 6.5651 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3333 3.8696 6.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1623 3.9856 7.6367 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0817 2.7626 7.7836 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3507 2.9237 7.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 1.5127 7.1715 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9433 0.3300 7.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 1.5711 7.3326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3287 0.3564 6.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0135 6.3310 4.2331 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.9009 1.7546 3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3374 -0.4747 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7169 -1.3365 2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0258 -1.7947 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9464 -0.4201 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5477 -3.8870 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2806 -3.3590 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 -4.2889 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 -0.6371 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 -3.1248 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6590 -1.7790 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -3.6691 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 -4.7982 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8335 5.4675 5.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 5.7627 5.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 3.3560 3.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7815 4.8672 2.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5815 3.1381 4.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0738 4.6794 6.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8190 2.3385 6.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8961 4.7697 7.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4956 2.5122 8.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0681 2.7101 5.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1431 2.4959 5.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
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69158 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039563
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H89NO23/c1-23(59)56-34-39(65)38(64)29(22-73-48-44(41(67)37(63)28(20-58)75-48)79-46-42(68)35(61)26(60)21-72-46)76-45(34)77-32-12-13-52(6)30(51(32,4)5)11-14-53(7)31(52)10-9-24-25-17-50(2,3)15-16-55(25,49(70)71)33(18-54(24,53)8)78-47-43(69)40(66)36(62)27(19-57)74-47/h9,25-48,57-58,60-69H,10-22H2,1-8H3,(H,56,59)(H,70,71)/t25-,26+,27+,28+,29+,30-,31+,32-,33+,34+,35-,36+,37-,38+,39+,40-,41-,42+,43+,44+,45-,46-,47-,48+,52-,53+,54+,55+/m0/s1
> <INCHI_KEY>
XIBNHXMOYBBSEH-KLQQCESLSA-N
> <FORMULA>
C55H89NO23
> <MOLECULAR_WEIGHT>
1132.301
> <EXACT_MASS>
1131.58253813
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
118.16925014774529
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
0.63
> <JCHEM_LOGP>
-1.3770204679999998
> <ALOGPS_LOGS>
-3.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.783816794705725
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.333120671591492
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486741516330534
> <JCHEM_POLAR_SURFACE_AREA>
383.00000000000006
> <JCHEM_REFRACTIVITY>
269.932
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.28e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039563 (3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+)
RDKit 3D
168176 0 0 0 0 0 0 0 0999 V2000
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-1.4290 4.2046 3.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 5.5208 3.1518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6639 5.4011 3.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5895 4.8403 5.4236 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.3285 4.1454 6.3222 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.0947 3.9007 7.1976 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.8706 3.6080 6.3292 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.3333 3.8696 6.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3507 2.9237 7.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 1.5127 7.1715 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9433 0.3300 7.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 1.5711 7.3326 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3287 0.3564 6.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5337 3.6958 5.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2043 2.6598 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1396 0.6235 3.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9009 1.7546 3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3374 -0.4747 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 0.7250 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7169 -1.3365 2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0532 -2.6517 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 -2.0613 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5595 0.8345 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8434 0.0320 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0258 -1.7947 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7815 4.8672 2.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5815 3.1381 4.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0738 4.6794 6.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8961 4.7697 7.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
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69157 1 0
69158 1 0
M END
PDB for NP0039563 (3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+)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 -7.304 4.734 4.756 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.854 5.002 5.048 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.447 5.334 6.160 0.00 0.00 O+0 HETATM 4 N UNK 0 -5.013 4.828 3.979 0.00 0.00 N+0 HETATM 5 C UNK 0 -3.546 4.891 4.110 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.837 4.193 2.925 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.341 2.852 2.873 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.725 2.031 1.874 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.690 1.136 2.559 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.040 0.148 1.592 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.051 -0.749 0.815 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.655 -1.749 1.833 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.128 0.192 0.160 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.082 -0.618 -0.741 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.316 -1.252 -1.905 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.144 -2.183 -1.485 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.773 -3.497 -0.930 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.273 -1.474 -0.375 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.114 -2.386 0.077 0.00 0.00 C+0 HETATM 20 C UNK 0 0.541 -3.146 -1.036 0.00 0.00 C+0 HETATM 21 C UNK 0 0.106 -3.231 -2.310 0.00 0.00 C+0 HETATM 22 C UNK 0 0.920 -4.080 -3.293 0.00 0.00 C+0 HETATM 23 C UNK 0 2.043 -3.286 -3.995 0.00 0.00 C+0 HETATM 24 C UNK 0 3.089 -4.221 -4.663 0.00 0.00 C+0 HETATM 25 C UNK 0 4.247 -4.495 -3.684 0.00 0.00 C+0 HETATM 26 C UNK 0 3.671 -3.510 -5.900 0.00 0.00 C+0 HETATM 27 C UNK 0 2.460 -5.574 -5.077 0.00 0.00 C+0 HETATM 28 C UNK 0 0.991 -5.434 -5.480 0.00 0.00 C+0 HETATM 29 C UNK 0 0.087 -4.908 -4.318 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.500 -6.156 -3.644 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.624 -6.611 -3.799 0.00 0.00 O+0 HETATM 32 O UNK 0 0.369 -6.839 -2.874 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.104 -4.086 -4.900 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.637 -3.060 -5.783 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.126 -3.128 -7.126 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.159 -2.425 -7.920 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.492 -2.374 -9.312 0.00 0.00 C+0 HETATM 38 C UNK 0 0.690 -1.727 -10.039 0.00 0.00 C+0 HETATM 39 O UNK 0 0.877 -0.386 -9.591 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.793 -1.581 -9.493 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.190 -1.494 -10.865 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.900 -2.296 -8.720 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.125 -1.548 -8.801 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.524 -2.483 -7.250 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.546 -3.290 -6.641 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.944 -3.434 -3.786 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.179 -2.527 -2.772 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.760 -1.219 -3.506 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.829 1.220 1.121 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.647 2.245 0.284 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.835 0.579 2.099 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.429 4.205 3.097 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.869 5.521 3.152 0.00 0.00 C+0 HETATM 54 C UNK 0 0.664 5.401 3.268 0.00 0.00 C+0 HETATM 55 O UNK 0 1.076 4.375 4.178 0.00 0.00 O+0 HETATM 56 C UNK 0 1.589 4.840 5.424 0.00 0.00 C+0 HETATM 57 O UNK 0 2.743 5.669 5.237 0.00 0.00 O+0 HETATM 58 C UNK 0 3.986 4.977 5.067 0.00 0.00 C+0 HETATM 59 C UNK 0 4.062 4.209 3.735 0.00 0.00 C+0 HETATM 60 O UNK 0 5.379 3.724 3.488 0.00 0.00 O+0 HETATM 61 C UNK 0 4.329 4.145 6.322 0.00 0.00 C+0 HETATM 62 O UNK 0 4.935 2.886 5.984 0.00 0.00 O+0 HETATM 63 C UNK 0 3.095 3.901 7.198 0.00 0.00 C+0 HETATM 64 O UNK 0 3.370 2.789 8.072 0.00 0.00 O+0 HETATM 65 C UNK 0 1.871 3.608 6.329 0.00 0.00 C+0 HETATM 66 O UNK 0 0.794 3.277 7.234 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.382 2.802 6.565 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.333 3.870 6.480 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.162 3.986 7.637 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.082 2.763 7.784 0.00 0.00 C+0 HETATM 71 O UNK 0 -4.351 2.924 7.136 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.435 1.513 7.172 0.00 0.00 C+0 HETATM 73 O UNK 0 -2.943 0.330 7.811 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.922 1.571 7.333 0.00 0.00 C+0 HETATM 75 O UNK 0 -0.329 0.356 6.849 0.00 0.00 O+0 HETATM 76 C UNK 0 -1.480 6.349 4.284 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.037 7.710 4.205 0.00 0.00 O+0 HETATM 78 C UNK 0 -3.014 6.331 4.233 0.00 0.00 C+0 HETATM 79 O UNK 0 -3.461 7.025 5.412 0.00 0.00 O+0 HETATM 80 H UNK 0 -7.534 3.696 5.012 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.532 4.903 3.700 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.924 5.404 5.357 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.383 4.389 3.143 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.314 4.349 5.030 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.099 4.687 1.980 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.204 2.660 1.137 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.140 0.624 3.416 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.901 1.755 3.002 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.337 -0.475 2.159 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.436 0.725 0.880 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.717 -1.337 2.843 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.053 -2.652 1.946 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.669 -2.061 1.578 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.559 0.835 -0.535 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.843 0.032 -1.183 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.629 -1.382 -0.183 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.026 -1.795 -2.540 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.946 -0.420 -2.512 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.548 -3.887 -1.599 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.281 -3.359 0.021 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.032 -4.289 -0.785 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.778 -0.637 -0.883 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.441 -3.125 0.813 0.00 0.00 H+0 HETATM 104 H UNK 0 0.659 -1.779 0.562 0.00 0.00 H+0 HETATM 105 H UNK 0 1.451 -3.669 -0.745 0.00 0.00 H+0 HETATM 106 H UNK 0 1.459 -4.798 -2.659 0.00 0.00 H+0 HETATM 107 H UNK 0 1.612 -2.635 -4.761 0.00 0.00 H+0 HETATM 108 H UNK 0 2.542 -2.614 -3.285 0.00 0.00 H+0 HETATM 109 H UNK 0 4.758 -3.566 -3.404 0.00 0.00 H+0 HETATM 110 H UNK 0 4.993 -5.162 -4.132 0.00 0.00 H+0 HETATM 111 H UNK 0 3.889 -4.966 -2.763 0.00 0.00 H+0 HETATM 112 H UNK 0 4.452 -4.114 -6.375 0.00 0.00 H+0 HETATM 113 H UNK 0 2.898 -3.317 -6.652 0.00 0.00 H+0 HETATM 114 H UNK 0 4.116 -2.546 -5.627 0.00 0.00 H+0 HETATM 115 H UNK 0 3.023 -6.015 -5.910 0.00 0.00 H+0 HETATM 116 H UNK 0 2.535 -6.299 -4.257 0.00 0.00 H+0 HETATM 117 H UNK 0 0.956 -4.770 -6.349 0.00 0.00 H+0 HETATM 118 H UNK 0 0.627 -6.405 -5.838 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.154 -7.600 -2.544 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.763 -4.766 -5.455 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.141 -4.175 -7.456 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.601 -3.396 -9.698 0.00 0.00 H+0 HETATM 123 H UNK 0 1.616 -2.274 -9.835 0.00 0.00 H+0 HETATM 124 H UNK 0 0.532 -1.708 -11.121 0.00 0.00 H+0 HETATM 125 H UNK 0 1.036 -0.453 -8.628 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.702 -0.558 -9.107 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.637 -0.799 -11.271 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.123 -3.268 -9.181 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.230 -1.336 -9.751 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.536 -1.518 -6.729 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.388 -2.852 -6.878 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.441 -4.254 -3.267 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.743 -2.840 -4.244 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.398 -0.442 -2.829 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.591 -0.796 -4.082 0.00 0.00 H+0 HETATM 136 H UNK 0 0.049 -1.369 -4.221 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.524 1.786 -0.183 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.035 2.689 -0.508 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.022 3.065 0.907 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.353 0.014 2.896 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.445 1.344 2.596 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.531 -0.088 1.581 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.074 6.029 2.200 0.00 0.00 H+0 HETATM 144 H UNK 0 1.137 6.366 3.479 0.00 0.00 H+0 HETATM 145 H UNK 0 1.039 5.073 2.291 0.00 0.00 H+0 HETATM 146 H UNK 0 0.834 5.468 5.903 0.00 0.00 H+0 HETATM 147 H UNK 0 4.750 5.763 5.007 0.00 0.00 H+0 HETATM 148 H UNK 0 3.378 3.356 3.712 0.00 0.00 H+0 HETATM 149 H UNK 0 3.781 4.867 2.906 0.00 0.00 H+0 HETATM 150 H UNK 0 5.582 3.138 4.250 0.00 0.00 H+0 HETATM 151 H UNK 0 5.074 4.679 6.924 0.00 0.00 H+0 HETATM 152 H UNK 0 4.819 2.338 6.793 0.00 0.00 H+0 HETATM 153 H UNK 0 2.896 4.770 7.837 0.00 0.00 H+0 HETATM 154 H UNK 0 2.496 2.512 8.415 0.00 0.00 H+0 HETATM 155 H UNK 0 2.068 2.710 5.728 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.143 2.496 5.540 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.745 4.906 7.537 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.519 4.094 8.518 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.313 2.614 8.844 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.619 3.866 7.170 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.694 1.409 6.109 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.913 0.378 7.697 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.656 1.627 8.396 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.914 -0.356 7.178 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.160 5.977 5.258 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.585 8.189 4.863 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.367 6.931 3.385 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.220 6.530 5.789 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 4 3 1 CONECT 3 2 CONECT 4 5 2 83 CONECT 5 4 6 78 84 CONECT 6 52 5 7 85 CONECT 7 8 6 CONECT 8 9 49 7 86 CONECT 9 8 10 87 88 CONECT 10 9 11 89 90 CONECT 11 12 13 18 10 CONECT 12 11 91 92 93 CONECT 13 11 14 49 94 CONECT 14 13 15 95 96 CONECT 15 14 16 97 98 CONECT 16 17 15 18 47 CONECT 17 16 99 100 101 CONECT 18 102 11 16 19 CONECT 19 20 18 103 104 CONECT 20 21 19 105 CONECT 21 20 22 47 CONECT 22 106 29 23 21 CONECT 23 22 24 107 108 CONECT 24 26 27 25 23 CONECT 25 24 109 110 111 CONECT 26 24 112 113 114 CONECT 27 28 24 115 116 CONECT 28 29 27 117 118 CONECT 29 22 28 33 30 CONECT 30 31 32 29 CONECT 31 30 CONECT 32 30 119 CONECT 33 34 46 29 120 CONECT 34 33 35 CONECT 35 44 36 34 121 CONECT 36 37 35 CONECT 37 40 36 38 122 CONECT 38 39 37 123 124 CONECT 39 38 125 CONECT 40 42 37 41 126 CONECT 41 40 127 CONECT 42 44 40 43 128 CONECT 43 42 129 CONECT 44 35 42 45 130 CONECT 45 44 131 CONECT 46 47 33 132 133 CONECT 47 48 46 21 16 CONECT 48 47 134 135 136 CONECT 49 51 8 13 50 CONECT 50 49 137 138 139 CONECT 51 49 140 141 142 CONECT 52 53 6 CONECT 53 76 52 54 143 CONECT 54 55 53 144 145 CONECT 55 54 56 CONECT 56 65 57 55 146 CONECT 57 58 56 CONECT 58 61 57 59 147 CONECT 59 60 58 148 149 CONECT 60 59 150 CONECT 61 63 58 62 151 CONECT 62 61 152 CONECT 63 65 61 64 153 CONECT 64 63 154 CONECT 65 56 63 66 155 CONECT 66 65 67 CONECT 67 74 68 66 156 CONECT 68 69 67 CONECT 69 70 68 157 158 CONECT 70 72 69 71 159 CONECT 71 70 160 CONECT 72 74 70 73 161 CONECT 73 72 162 CONECT 74 67 72 75 163 CONECT 75 74 164 CONECT 76 78 53 77 165 CONECT 77 76 166 CONECT 78 76 79 5 167 CONECT 79 78 168 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 4 CONECT 84 5 CONECT 85 6 CONECT 86 8 CONECT 87 9 CONECT 88 9 CONECT 89 10 CONECT 90 10 CONECT 91 12 CONECT 92 12 CONECT 93 12 CONECT 94 13 CONECT 95 14 CONECT 96 14 CONECT 97 15 CONECT 98 15 CONECT 99 17 CONECT 100 17 CONECT 101 17 CONECT 102 18 CONECT 103 19 CONECT 104 19 CONECT 105 20 CONECT 106 22 CONECT 107 23 CONECT 108 23 CONECT 109 25 CONECT 110 25 CONECT 111 25 CONECT 112 26 CONECT 113 26 CONECT 114 26 CONECT 115 27 CONECT 116 27 CONECT 117 28 CONECT 118 28 CONECT 119 32 CONECT 120 33 CONECT 121 35 CONECT 122 37 CONECT 123 38 CONECT 124 38 CONECT 125 39 CONECT 126 40 CONECT 127 41 CONECT 128 42 CONECT 129 43 CONECT 130 44 CONECT 131 45 CONECT 132 46 CONECT 133 46 CONECT 134 48 CONECT 135 48 CONECT 136 48 CONECT 137 50 CONECT 138 50 CONECT 139 50 CONECT 140 51 CONECT 141 51 CONECT 142 51 CONECT 143 53 CONECT 144 54 CONECT 145 54 CONECT 146 56 CONECT 147 58 CONECT 148 59 CONECT 149 59 CONECT 150 60 CONECT 151 61 CONECT 152 62 CONECT 153 63 CONECT 154 64 CONECT 155 65 CONECT 156 67 CONECT 157 69 CONECT 158 69 CONECT 159 70 CONECT 160 71 CONECT 161 72 CONECT 162 73 CONECT 163 74 CONECT 164 75 CONECT 165 76 CONECT 166 77 CONECT 167 78 CONECT 168 79 MASTER 0 0 0 0 0 0 0 0 168 0 352 0 END 3D PDB for NP0039563 (3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+)SMILES for NP0039563 (3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+)[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0039563 (3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+)InChI=1S/C55H89NO23/c1-23(59)56-34-39(65)38(64)29(22-73-48-44(41(67)37(63)28(20-58)75-48)79-46-42(68)35(61)26(60)21-72-46)76-45(34)77-32-12-13-52(6)30(51(32,4)5)11-14-53(7)31(52)10-9-24-25-17-50(2,3)15-16-55(25,49(70)71)33(18-54(24,53)8)78-47-43(69)40(66)36(62)27(19-57)74-47/h9,25-48,57-58,60-69H,10-22H2,1-8H3,(H,56,59)(H,70,71)/t25-,26+,27+,28+,29+,30-,31+,32-,33+,34+,35-,36+,37-,38+,39+,40-,41-,42+,43+,44+,45-,46-,47-,48+,52-,53+,54+,55+/m0/s1 Structure for NP0039563 (3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+)
3D Structure for NP0039563 (3-O-beta-D-xylopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-6)-2-acetamido-+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H89NO23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1132.3010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1131.58254 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H89NO23/c1-23(59)56-34-39(65)38(64)29(22-73-48-44(41(67)37(63)28(20-58)75-48)79-46-42(68)35(61)26(60)21-72-46)76-45(34)77-32-12-13-52(6)30(51(32,4)5)11-14-53(7)31(52)10-9-24-25-17-50(2,3)15-16-55(25,49(70)71)33(18-54(24,53)8)78-47-43(69)40(66)36(62)27(19-57)74-47/h9,25-48,57-58,60-69H,10-22H2,1-8H3,(H,56,59)(H,70,71)/t25-,26+,27+,28+,29+,30-,31+,32-,33+,34+,35-,36+,37-,38+,39+,40-,41-,42+,43+,44+,45-,46-,47-,48+,52-,53+,54+,55+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XIBNHXMOYBBSEH-KLQQCESLSA-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 | 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 | 46872708 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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