Showing NP-Card for albizoside a (NP0330960)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||
| Created at | 2022-09-12 16:49:08 UTC | |||||||||||||||
| Updated at | 2022-09-12 16:49:08 UTC | |||||||||||||||
| NP-MRD ID | NP0330960 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | albizoside a | |||||||||||||||
| Description | albizoside a is found in Albizia chinensis. Based on a literature review very few articles have been published on ALBIZOSIDE A. | |||||||||||||||
| Structure |  MOL for NP0330960 (albizoside a)
Mrv1652309122218492D
174188 0 0 0 0 999 V2000
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M END
3D SDF for NP0330960 (albizoside a)
Mrv1652309122218492D
174188 0 0 0 0 999 V2000
-8.6958 8.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0330960
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)C(CC6(C(O)CC54C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(C)C(OC5OC(CO)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)OC(=O)C(CO)=CCCC(C)(OC4OC(C)C(OC(=O)C(C)=CCCC(C)(OC5OC(C)C(O)C(O)C5OC(=O)C(CO)=CCCC(C)(OC5OC(C)C(O)C(O)C5O)C=C)C=C)C(O)C4O)C=C)C3(C)C)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C118H186O56/c1-20-112(14,172-104-87(145)76(134)68(126)49(5)154-104)35-25-28-55(42-120)98(150)166-95-80(138)70(128)51(7)156-108(95)174-114(16,22-3)33-23-26-48(4)96(148)165-90-52(8)158-105(88(146)82(90)140)173-113(15,21-2)34-24-27-54(41-119)97(149)163-67-40-118(109(151)171-107-94(81(139)73(131)60(44-122)161-107)170-103-89(147)92(168-102-86(144)77(135)72(130)59(43-121)159-102)91(53(9)157-103)167-101-84(142)74(132)61(45-123)160-101)57(38-110(67,10)11)56-29-30-64-115(17)36-32-66(111(12,13)63(115)31-37-116(64,18)117(56,19)39-65(118)125)164-100-85(143)78(136)75(133)62(162-100)47-153-106-93(79(137)69(127)50(6)155-106)169-99-83(141)71(129)58(124)46-152-99/h20-22,26-29,49-53,57-95,99-108,119-147H,1-3,23-25,30-47H2,4-19H3
> <INCHI_KEY>
HURMKHBJYJPKHH-UHFFFAOYSA-N
> <FORMULA>
C118H186O56
> <MOLECULAR_WEIGHT>
2500.73
> <EXACT_MASS>
2499.170674709
> <JCHEM_ACCEPTOR_COUNT>
52
> <JCHEM_ATOM_COUNT>
360
> <JCHEM_AVERAGE_POLARIZABILITY>
259.60873755716085
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl 3-[(6-{[5-({6-[(4,5-dihydroxy-3-{[2-(hydroxymethyl)-6-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoyl]oxy}-6-methyloxan-2-yl)oxy]-2,6-dimethylocta-2,7-dienoyl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl)oxy]-10-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <JCHEM_LOGP>
-1.9277316719999995
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.873591651868882
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.509986624430109
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916352021315433
> <JCHEM_POLAR_SURFACE_AREA>
867.2400000000006
> <JCHEM_REFRACTIVITY>
590.0071000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl 3-[(6-{[5-({6-[(4,5-dihydroxy-3-{[2-(hydroxymethyl)-6-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoyl]oxy}-6-methyloxan-2-yl)oxy]-2,6-dimethylocta-2,7-dienoyl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl)oxy]-10-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0330960 (albizoside a)HEADER PROTEIN 12-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-22 0 HETATM 1 C UNK 0 -16.232 15.533 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -14.898 14.763 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -13.565 15.533 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.231 16.303 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -12.795 14.199 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -13.565 12.866 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -12.795 11.532 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -13.565 10.198 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -12.795 8.865 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -11.255 8.865 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -15.105 10.198 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -15.875 11.532 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 -15.875 8.865 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -17.415 8.865 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -18.185 7.531 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -17.415 6.197 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -18.185 4.863 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -19.518 5.633 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -18.955 3.530 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -20.495 3.530 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -16.851 4.093 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -16.851 2.553 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -15.517 1.783 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -15.517 0.243 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -16.851 -0.527 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -14.184 -0.527 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -12.850 0.243 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -14.184 -2.067 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -12.850 -2.837 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -12.850 -4.377 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -14.184 -5.147 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -11.516 -5.147 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -10.183 -4.377 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -8.849 -5.147 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -8.849 -6.687 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.849 -8.227 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -10.389 -6.687 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -11.159 -8.020 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.309 -6.687 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.539 -8.020 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.999 -8.020 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.229 -9.354 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.098 -10.882 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.539 -10.688 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.689 -9.354 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.919 -10.688 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -1.919 -8.020 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.379 -8.020 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.391 -9.354 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 1.931 -9.354 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.611 -10.860 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 2.755 -11.891 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 0.146 -11.336 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.174 -12.842 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 0.970 -13.873 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 0.650 -15.379 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 1.795 -16.410 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 1.475 -17.916 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -0.814 -15.855 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.135 -17.361 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.959 -14.825 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.423 -15.301 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.639 -13.318 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.783 -12.288 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.248 -12.764 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.568 -14.270 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -6.032 -14.746 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.353 -16.252 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -7.177 -13.716 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -8.642 -14.191 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -8.962 -15.698 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -7.931 -16.842 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -8.701 -18.176 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -8.075 -19.583 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -8.980 -20.829 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -10.208 -17.856 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -11.352 -18.886 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -10.369 -16.324 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -11.801 -15.748 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -6.857 -12.209 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -8.001 -11.179 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -9.466 -11.655 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -9.786 -13.161 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -11.251 -13.637 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -11.571 -15.143 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -13.035 -15.619 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -12.395 -12.606 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -13.860 -13.082 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 -12.075 -11.100 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 -13.219 -10.070 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -10.610 -10.624 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -10.290 -9.118 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -5.392 -11.733 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -5.072 -10.227 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 2.701 -10.688 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 3.327 -12.094 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 4.241 -10.688 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 5.011 -9.354 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 5.781 -10.688 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 4.241 -8.020 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 5.011 -6.687 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 6.551 -6.687 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 7.321 -8.020 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 8.861 -8.020 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 8.091 -6.687 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 9.631 -6.687 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 11.171 -6.687 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 11.941 -8.020 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 13.481 -8.020 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 14.251 -6.687 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 13.481 -5.353 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 14.251 -4.019 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 13.481 -2.685 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 14.251 -1.352 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 13.481 -0.018 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 14.251 1.316 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 13.481 2.649 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 14.251 3.983 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 11.941 2.649 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 11.171 3.983 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 11.171 1.316 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 9.631 1.316 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 11.941 -0.018 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 11.171 -1.352 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 9.631 -1.352 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 8.861 -0.018 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 7.321 -0.018 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 6.551 -1.352 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 5.011 -1.352 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 7.321 -2.685 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 6.551 -4.019 0.000 0.00 0.00 O+0 HETATM 132 C UNK 0 8.861 -2.685 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 9.631 -4.019 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 15.791 -4.019 0.000 0.00 0.00 C+0 HETATM 135 O UNK 0 16.561 -2.685 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 16.561 -5.353 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 18.101 -5.353 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 15.791 -6.687 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 16.561 -8.020 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 11.171 -9.354 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 12.618 -9.881 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 10.904 -10.870 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 9.631 -9.354 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 8.861 -10.688 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 7.321 -10.688 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 6.551 -9.354 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 6.712 -10.885 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 2.701 -8.020 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 1.931 -6.687 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 0.391 -6.687 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 0.337 -5.147 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 -0.915 -5.870 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 -10.183 -2.837 0.000 0.00 0.00 C+0 HETATM 154 O UNK 0 -8.849 -2.067 0.000 0.00 0.00 O+0 HETATM 155 C UNK 0 -11.516 -2.067 0.000 0.00 0.00 C+0 HETATM 156 O UNK 0 -11.516 -0.527 0.000 0.00 0.00 O+0 HETATM 157 O UNK 0 -19.725 7.531 0.000 0.00 0.00 O+0 HETATM 158 C UNK 0 -20.495 8.865 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 -22.035 8.865 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 -19.725 10.198 0.000 0.00 0.00 C+0 HETATM 161 O UNK 0 -20.495 11.532 0.000 0.00 0.00 O+0 HETATM 162 C UNK 0 -18.185 10.198 0.000 0.00 0.00 C+0 HETATM 163 O UNK 0 -17.415 11.532 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 -14.335 16.867 0.000 0.00 0.00 O+0 HETATM 165 C UNK 0 -13.565 18.200 0.000 0.00 0.00 C+0 HETATM 166 O UNK 0 -14.335 19.534 0.000 0.00 0.00 O+0 HETATM 167 C UNK 0 -13.565 20.868 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 -14.335 22.201 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 -12.025 20.868 0.000 0.00 0.00 C+0 HETATM 170 O UNK 0 -11.255 22.201 0.000 0.00 0.00 O+0 HETATM 171 C UNK 0 -11.255 19.534 0.000 0.00 0.00 C+0 HETATM 172 O UNK 0 -9.715 19.534 0.000 0.00 0.00 O+0 HETATM 173 C UNK 0 -12.025 18.200 0.000 0.00 0.00 C+0 HETATM 174 O UNK 0 -11.255 16.867 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 164 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 11 CONECT 9 8 10 CONECT 10 9 CONECT 11 8 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 162 CONECT 15 14 16 157 CONECT 16 15 17 CONECT 17 16 18 19 21 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 CONECT 21 17 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 155 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 153 CONECT 34 33 35 CONECT 35 34 36 37 39 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 CONECT 39 35 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 45 CONECT 43 42 44 CONECT 44 43 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 150 CONECT 49 48 50 CONECT 50 49 51 95 148 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 63 CONECT 55 54 56 CONECT 56 55 57 59 CONECT 57 56 58 CONECT 58 57 CONECT 59 56 60 61 CONECT 60 59 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 54 64 CONECT 64 63 65 CONECT 65 64 66 93 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 80 CONECT 70 69 71 CONECT 71 70 72 78 CONECT 72 71 73 CONECT 73 72 74 76 CONECT 74 73 75 CONECT 75 74 CONECT 76 73 77 78 CONECT 77 76 CONECT 78 76 71 79 CONECT 79 78 CONECT 80 69 81 93 CONECT 81 80 82 CONECT 82 81 83 91 CONECT 83 82 84 CONECT 84 83 85 87 CONECT 85 84 86 CONECT 86 85 CONECT 87 84 88 89 CONECT 88 87 CONECT 89 87 90 91 CONECT 90 89 CONECT 91 89 82 92 CONECT 92 91 CONECT 93 80 65 94 CONECT 94 93 CONECT 95 50 96 97 CONECT 96 95 CONECT 97 95 98 CONECT 98 97 99 100 146 CONECT 99 98 CONECT 100 98 101 148 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 146 CONECT 104 103 105 106 143 CONECT 105 104 CONECT 106 104 107 CONECT 107 106 108 CONECT 108 107 109 140 CONECT 109 108 110 CONECT 110 109 111 138 CONECT 111 110 112 CONECT 112 111 113 134 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 116 123 CONECT 116 115 117 CONECT 117 116 118 119 CONECT 118 117 CONECT 119 117 120 121 CONECT 120 119 CONECT 121 119 122 123 CONECT 122 121 CONECT 123 121 115 124 CONECT 124 123 125 CONECT 125 124 126 132 CONECT 126 125 127 CONECT 127 126 128 CONECT 128 127 129 130 CONECT 129 128 CONECT 130 128 131 132 CONECT 131 130 CONECT 132 130 125 133 CONECT 133 132 CONECT 134 112 135 136 CONECT 135 134 CONECT 136 134 137 138 CONECT 137 136 CONECT 138 136 110 139 CONECT 139 138 CONECT 140 108 141 142 143 CONECT 141 140 CONECT 142 140 CONECT 143 140 104 144 CONECT 144 143 145 CONECT 145 144 146 CONECT 146 145 103 98 147 CONECT 147 146 CONECT 148 100 50 149 CONECT 149 148 150 CONECT 150 149 48 151 152 CONECT 151 150 CONECT 152 150 CONECT 153 33 154 155 CONECT 154 153 CONECT 155 153 29 156 CONECT 156 155 CONECT 157 15 158 CONECT 158 157 159 160 CONECT 159 158 CONECT 160 158 161 162 CONECT 161 160 CONECT 162 160 14 163 CONECT 163 162 CONECT 164 3 165 CONECT 165 164 166 173 CONECT 166 165 167 CONECT 167 166 168 169 CONECT 168 167 CONECT 169 167 170 171 CONECT 170 169 CONECT 171 169 172 173 CONECT 172 171 CONECT 173 171 165 174 CONECT 174 173 MASTER 0 0 0 0 0 0 0 0 174 0 376 0 END SMILES for NP0330960 (albizoside a)CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)C(CC6(C(O)CC54C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(C)C(OC5OC(CO)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)OC(=O)C(CO)=CCCC(C)(OC4OC(C)C(OC(=O)C(C)=CCCC(C)(OC5OC(C)C(O)C(O)C5OC(=O)C(CO)=CCCC(C)(OC5OC(C)C(O)C(O)C5O)C=C)C=C)C(O)C4O)C=C)C3(C)C)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O INCHI for NP0330960 (albizoside a)InChI=1S/C118H186O56/c1-20-112(14,172-104-87(145)76(134)68(126)49(5)154-104)35-25-28-55(42-120)98(150)166-95-80(138)70(128)51(7)156-108(95)174-114(16,22-3)33-23-26-48(4)96(148)165-90-52(8)158-105(88(146)82(90)140)173-113(15,21-2)34-24-27-54(41-119)97(149)163-67-40-118(109(151)171-107-94(81(139)73(131)60(44-122)161-107)170-103-89(147)92(168-102-86(144)77(135)72(130)59(43-121)159-102)91(53(9)157-103)167-101-84(142)74(132)61(45-123)160-101)57(38-110(67,10)11)56-29-30-64-115(17)36-32-66(111(12,13)63(115)31-37-116(64,18)117(56,19)39-65(118)125)164-100-85(143)78(136)75(133)62(162-100)47-153-106-93(79(137)69(127)50(6)155-106)169-99-83(141)71(129)58(124)46-152-99/h20-22,26-29,49-53,57-95,99-108,119-147H,1-3,23-25,30-47H2,4-19H3 3D Structure for NP0330960 (albizoside a) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C118H186O56 | |||||||||||||||
| Average Mass | 2500.7300 Da | |||||||||||||||
| Monoisotopic Mass | 2499.17067 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)C(CC6(C(O)CC54C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(C)C(OC5OC(CO)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)OC(=O)C(CO)=CCCC(C)(OC4OC(C)C(OC(=O)C(C)=CCCC(C)(OC5OC(C)C(O)C(O)C5OC(=O)C(CO)=CCCC(C)(OC5OC(C)C(O)C(O)C5O)C=C)C=C)C(O)C4O)C=C)C3(C)C)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O | |||||||||||||||
| InChI Identifier | InChI=1S/C118H186O56/c1-20-112(14,172-104-87(145)76(134)68(126)49(5)154-104)35-25-28-55(42-120)98(150)166-95-80(138)70(128)51(7)156-108(95)174-114(16,22-3)33-23-26-48(4)96(148)165-90-52(8)158-105(88(146)82(90)140)173-113(15,21-2)34-24-27-54(41-119)97(149)163-67-40-118(109(151)171-107-94(81(139)73(131)60(44-122)161-107)170-103-89(147)92(168-102-86(144)77(135)72(130)59(43-121)159-102)91(53(9)157-103)167-101-84(142)74(132)61(45-123)160-101)57(38-110(67,10)11)56-29-30-64-115(17)36-32-66(111(12,13)63(115)31-37-116(64,18)117(56,19)39-65(118)125)164-100-85(143)78(136)75(133)62(162-100)47-153-106-93(79(137)69(127)50(6)155-106)169-99-83(141)71(129)58(124)46-152-99/h20-22,26-29,49-53,57-95,99-108,119-147H,1-3,23-25,30-47H2,4-19H3 | |||||||||||||||
| InChI Key | HURMKHBJYJPKHH-UHFFFAOYSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| 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 | C00047372 | |||||||||||||||
| 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 | 74834146 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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