NP-MRD: Showing NP-Card for albizoside b (NP0254715)

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Record Information

Version

1.0

Created at

2022-09-07 18:57:48 UTC

Updated at

2022-09-07 18:57:48 UTC

NP-MRD ID

NP0254715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

albizoside b

Description

ALBIZOSIDE B belongs to the class of organic compounds known as triterpene glycosides. These are triterpenoids in which an isoprene unit is glycosylated. albizoside b is found in Albizia chinensis. Based on a literature review very few articles have been published on ALBIZOSIDE B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072220572D          

185200  0  0  0  0            999 V2000
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   -7.2668    5.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072220572D          

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M  END
> <DATABASE_ID>
NP0254715

> <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(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C124H196O61/c1-20-118(14,183-109-91(154)79(142)70(133)50(5)163-109)35-25-28-56(42-126)103(159)176-100-83(146)72(135)52(7)165-114(100)185-120(16,22-3)33-23-26-49(4)101(157)175-94-53(8)167-110(92(155)86(94)149)184-119(15,21-2)34-24-27-55(41-125)102(158)173-69-40-124(115(160)182-113-99(84(147)76(139)62(45-129)171-113)181-108-93(156)96(178-106-89(152)80(143)74(137)60(43-127)168-106)95(54(9)166-108)177-105-88(151)77(140)63(46-130)170-105)58(38-116(69,10)11)57-29-30-66-121(17)36-32-68(117(12,13)65(121)31-37-122(66,18)123(57,19)39-67(124)132)174-112-98(180-107-90(153)81(144)75(138)61(44-128)169-107)85(148)78(141)64(172-112)48-162-111-97(82(145)71(134)51(6)164-111)179-104-87(150)73(136)59(131)47-161-104/h20-22,26-29,50-54,58-100,104-114,125-156H,1-3,23-25,30-48H2,4-19H3

> <INCHI_KEY>
JOEVSZGZFHWRGR-UHFFFAOYSA-N

> <FORMULA>
C124H196O61

> <MOLECULAR_WEIGHT>
2662.871

> <EXACT_MASS>
2661.223498131

> <JCHEM_ACCEPTOR_COUNT>
57

> <JCHEM_ATOM_COUNT>
381

> <JCHEM_AVERAGE_POLARIZABILITY>
275.36544525284944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
32

> <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]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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>
-3.6985673176666696

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
16

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.873520969623282

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.509915490516033

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916352021315433

> <JCHEM_POLAR_SURFACE_AREA>
946.3900000000007

> <JCHEM_REFRACTIVITY>
622.4204000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <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]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-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      17.519  -5.056   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      18.101  -8.020   0.000  0.00  0.00           C+0
HETATM  141  O   UNK     0      18.871  -9.354   0.000  0.00  0.00           O+0
HETATM  142  C   UNK     0      20.411  -9.354   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0      21.181 -10.688   0.000  0.00  0.00           C+0
HETATM  144  O   UNK     0      20.411 -12.021   0.000  0.00  0.00           O+0
HETATM  145  C   UNK     0      21.181  -8.020   0.000  0.00  0.00           C+0
HETATM  146  O   UNK     0      22.721  -8.020   0.000  0.00  0.00           O+0
HETATM  147  C   UNK     0      20.411  -6.687   0.000  0.00  0.00           C+0
HETATM  148  O   UNK     0      21.181  -5.353   0.000  0.00  0.00           O+0
HETATM  149  C   UNK     0      18.871  -6.687   0.000  0.00  0.00           C+0
HETATM  150  O   UNK     0      18.101  -5.353   0.000  0.00  0.00           O+0
HETATM  151  C   UNK     0      11.171  -9.354   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0      12.618  -9.881   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0      10.904 -10.870   0.000  0.00  0.00           C+0
HETATM  154  C   UNK     0       9.631  -9.354   0.000  0.00  0.00           C+0
HETATM  155  C   UNK     0       8.861 -10.688   0.000  0.00  0.00           C+0
HETATM  156  C   UNK     0       7.321 -10.688   0.000  0.00  0.00           C+0
HETATM  157  C   UNK     0       6.551  -9.354   0.000  0.00  0.00           C+0
HETATM  158  C   UNK     0       6.712 -10.885   0.000  0.00  0.00           C+0
HETATM  159  C   UNK     0       2.701  -8.020   0.000  0.00  0.00           C+0
HETATM  160  C   UNK     0       1.931  -6.687   0.000  0.00  0.00           C+0
HETATM  161  C   UNK     0       0.391  -6.687   0.000  0.00  0.00           C+0
HETATM  162  C   UNK     0       0.337  -5.147   0.000  0.00  0.00           C+0
HETATM  163  C   UNK     0      -0.915  -5.870   0.000  0.00  0.00           C+0
HETATM  164  C   UNK     0     -10.183  -2.837   0.000  0.00  0.00           C+0
HETATM  165  O   UNK     0      -8.849  -2.067   0.000  0.00  0.00           O+0
HETATM  166  C   UNK     0     -11.516  -2.067   0.000  0.00  0.00           C+0
HETATM  167  O   UNK     0     -11.516  -0.527   0.000  0.00  0.00           O+0
HETATM  168  O   UNK     0     -19.725   7.531   0.000  0.00  0.00           O+0
HETATM  169  C   UNK     0     -20.495   8.865   0.000  0.00  0.00           C+0
HETATM  170  C   UNK     0     -22.035   8.865   0.000  0.00  0.00           C+0
HETATM  171  C   UNK     0     -19.725  10.198   0.000  0.00  0.00           C+0
HETATM  172  O   UNK     0     -20.495  11.532   0.000  0.00  0.00           O+0
HETATM  173  C   UNK     0     -18.185  10.198   0.000  0.00  0.00           C+0
HETATM  174  O   UNK     0     -17.415  11.532   0.000  0.00  0.00           O+0
HETATM  175  O   UNK     0     -14.335  16.867   0.000  0.00  0.00           O+0
HETATM  176  C   UNK     0     -13.565  18.200   0.000  0.00  0.00           C+0
HETATM  177  O   UNK     0     -14.335  19.534   0.000  0.00  0.00           O+0
HETATM  178  C   UNK     0     -13.565  20.868   0.000  0.00  0.00           C+0
HETATM  179  C   UNK     0     -14.335  22.201   0.000  0.00  0.00           C+0
HETATM  180  C   UNK     0     -12.025  20.868   0.000  0.00  0.00           C+0
HETATM  181  O   UNK     0     -11.255  22.201   0.000  0.00  0.00           O+0
HETATM  182  C   UNK     0     -11.255  19.534   0.000  0.00  0.00           C+0
HETATM  183  O   UNK     0      -9.715  19.534   0.000  0.00  0.00           O+0
HETATM  184  C   UNK     0     -12.025  18.200   0.000  0.00  0.00           C+0
HETATM  185  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  175                                             
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  173                                                  
CONECT   15   14   16  168                                                  
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  166                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34  164                                                  
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  161                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   95  159                                             
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  157                                             
CONECT   99   98                                                            
CONECT  100   98  101  159                                                  
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104  157                                                  
CONECT  104  103  105  106  154                                             
CONECT  105  104                                                            
CONECT  106  104  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109  151                                                  
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  140                                                       
CONECT  140  139  141  149                                                  
CONECT  141  140  142                                                       
CONECT  142  141  143  145                                                  
CONECT  143  142  144                                                       
CONECT  144  143                                                            
CONECT  145  142  146  147                                                  
CONECT  146  145                                                            
CONECT  147  145  148  149                                                  
CONECT  148  147                                                            
CONECT  149  147  140  150                                                  
CONECT  150  149                                                            
CONECT  151  108  152  153  154                                             
CONECT  152  151                                                            
CONECT  153  151                                                            
CONECT  154  151  104  155                                                  
CONECT  155  154  156                                                       
CONECT  156  155  157                                                       
CONECT  157  156  103   98  158                                             
CONECT  158  157                                                            
CONECT  159  100   50  160                                                  
CONECT  160  159  161                                                       
CONECT  161  160   48  162  163                                             
CONECT  162  161                                                            
CONECT  163  161                                                            
CONECT  164   33  165  166                                                  
CONECT  165  164                                                            
CONECT  166  164   29  167                                                  
CONECT  167  166                                                            
CONECT  168   15  169                                                       
CONECT  169  168  170  171                                                  
CONECT  170  169                                                            
CONECT  171  169  172  173                                                  
CONECT  172  171                                                            
CONECT  173  171   14  174                                                  
CONECT  174  173                                                            
CONECT  175    3  176                                                       
CONECT  176  175  177  184                                                  
CONECT  177  176  178                                                       
CONECT  178  177  179  180                                                  
CONECT  179  178                                                            
CONECT  180  178  181  182                                                  
CONECT  181  180                                                            
CONECT  182  180  183  184                                                  
CONECT  183  182                                                            
CONECT  184  182  176  185                                                  
CONECT  185  184                                                            
MASTER        0    0    0    0    0    0    0    0  185    0  400    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂₄H₁₉₆O₆₁

Average Mass

2662.8710 Da

Monoisotopic Mass

2661.22350 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(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C124H196O61/c1-20-118(14,183-109-91(154)79(142)70(133)50(5)163-109)35-25-28-56(42-126)103(159)176-100-83(146)72(135)52(7)165-114(100)185-120(16,22-3)33-23-26-49(4)101(157)175-94-53(8)167-110(92(155)86(94)149)184-119(15,21-2)34-24-27-55(41-125)102(158)173-69-40-124(115(160)182-113-99(84(147)76(139)62(45-129)171-113)181-108-93(156)96(178-106-89(152)80(143)74(137)60(43-127)168-106)95(54(9)166-108)177-105-88(151)77(140)63(46-130)170-105)58(38-116(69,10)11)57-29-30-66-121(17)36-32-68(117(12,13)65(121)31-37-122(66,18)123(57,19)39-67(124)132)174-112-98(180-107-90(153)81(144)75(138)61(44-128)169-107)85(148)78(141)64(172-112)48-162-111-97(82(145)71(134)51(6)164-111)179-104-87(150)73(136)59(131)47-161-104/h20-22,26-29,50-54,58-100,104-114,125-156H,1-3,23-25,30-48H2,4-19H3

InChI Key

JOEVSZGZFHWRGR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Albizia chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene glycosides. These are triterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene glycosides

Alternative Parents

Substituents

Polysaccharide
Triterpene saponin
Triterpene glycoside
Triterpenoid
Fatty acyl glycoside
Tetracarboxylic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Hydroxy acid
Oxane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047373

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

139031568

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for albizoside b (NP0254715)

MOL for NP0254715 (albizoside b)

3D MOL for NP0254715 (albizoside b)

3D SDF for NP0254715 (albizoside b)

3D-SDF for NP0254715 (albizoside b)

PDB for NP0254715 (albizoside b)

3D PDB for NP0254715 (albizoside b)

SMILES for NP0254715 (albizoside b)

INCHI for NP0254715 (albizoside b)

Structure for NP0254715 (albizoside b)

3D Structure for NP0254715 (albizoside b)