Showing NP-Card for borassoside B (NP0032761)

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Record Information
Version2.0
Created at2021-06-19 23:28:44 UTC
Updated at2021-06-30 00:02:08 UTC
NP-MRD IDNP0032761
Secondary Accession NumbersNone
Natural Product Identification
Common Nameborassoside B
Provided ByJEOL DatabaseJEOL Logo
Description borassoside B is found in Borassus flabellifer. borassoside B was first documented in 2007 (Yoshikawa, M., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0032761 (borassoside B)

  Mrv1652306202101283D          

135143  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0032761 (borassoside B)

     RDKit          3D

135143  0  0  0  0  0  0  0  0999 V2000
    7.3072   -4.9020    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769   -3.4226    0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6643   -2.9614    0.5982 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8641   -1.4710    0.8838 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1608   -0.7356   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -1.6068   -0.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7301   -1.3796    0.4101 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3098    0.0985    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    0.3669    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.4472    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    0.0153   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -1.0963    0.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8718   -0.6320   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.0546    1.0161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0873   -0.9367    1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2055   -0.5126    2.6672 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.3163   -2.5874    2.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    1.0099    2.8380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1686    1.4389    3.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602    2.4627    4.5388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9364    3.6406    3.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366    4.6896    4.8321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8051    5.8593    4.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808    5.1000    5.6176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2937    6.0749    6.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    3.8721    6.2963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1264    4.2442    6.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    2.7526    5.2846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6639    1.5898    5.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731    1.7224    1.4786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7393    1.8092    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    1.0033    0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8860    2.0162   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782    1.7870   -1.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.9193    2.5586   -5.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019    2.4542   -3.8642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2384    3.2972   -4.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4238    2.1987   -1.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -2.2695   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -2.8192   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5315   -1.4996   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0477   -3.7050   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5059   -3.0612   -0.4496 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6378   -1.9648    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1110   -1.8501    2.8966 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8642   -0.8843    3.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525   -1.3525    5.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2208   -1.4148    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899   -2.3283    0.5347 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4188   -1.7929   -0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379   -5.1867    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -5.5223   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1170   -5.1533    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0032761 (borassoside B)

  Mrv1652306202101283D          

135143  0  0  0  0            999 V2000
    7.3072   -4.9020    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769   -3.4226    0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6643   -2.9614    0.5982 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8641   -1.4710    0.8838 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1608   -0.7356   -0.2384 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9337   -1.6068   -0.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7301   -1.3796    0.4101 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3098    0.0985    0.4916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8440    0.3669    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.4472    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    0.0153   -0.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5567   -1.0963    0.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8718   -0.6320   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.0546    1.0161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0873   -0.9367    1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2055   -0.5126    2.6672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4727   -1.1658    2.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3163   -2.5874    2.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325    1.0099    2.8380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1686    1.4389    3.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602    2.4627    4.5388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9364    3.6406    3.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0032761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@]([H])(C([H])([H])O[H])C([H])([H])[C@]7([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O18/c1-18-30-27(63-45(18)29(48)12-21(15-46)17-56-45)14-26-24-7-6-22-13-23(8-10-43(22,4)25(24)9-11-44(26,30)5)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(28(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h6,18-21,23-42,46-55H,7-17H2,1-5H3/t18-,19+,20+,21-,23-,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45-/m0/s1

> <INCHI_KEY>
HMDYSOWCVAYVMA-YPDHXGMASA-N

> <FORMULA>
C45H72O18

> <MOLECULAR_WEIGHT>
901.053

> <EXACT_MASS>
900.471865478

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.99309819781797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'R,3S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-3-oloxy]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.5327055803333343

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.335724551336082

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.865211037400769

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5752440174809568

> <JCHEM_POLAR_SURFACE_AREA>
276.13999999999993

> <JCHEM_REFRACTIVITY>
217.4994000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'R,3S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-3-oloxy]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0032761 (borassoside B)

     RDKit          3D

135143  0  0  0  0  0  0  0  0999 V2000
    7.3072   -4.9020    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769   -3.4226    0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6643   -2.9614    0.5982 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8641   -1.4710    0.8838 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1608   -0.7356   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -1.6068   -0.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7301   -1.3796    0.4101 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3098    0.0985    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    0.3669    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.4472    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    0.0153   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0873   -0.9367    1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1264    4.2442    6.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3731    1.7224    1.4786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7393    1.8092    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    1.0033    0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8860    2.0162   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6378   -1.9648    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1110   -1.8501    2.8966 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8642   -0.8843    3.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525   -1.3525    5.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2208   -1.4148    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899   -2.3283    0.5347 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0032761 (borassoside B)

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       7.307  -4.902   0.515  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.077  -3.423   0.233  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.664  -2.961   0.598  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.864  -1.471   0.884  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.161  -0.736  -0.238  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.934  -1.607  -0.542  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.730  -1.380   0.410  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   0.099   0.492  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.844   0.367   0.586  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.094  -0.447   0.072  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.532   0.015  -0.002  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.557  -1.096   0.243  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.872  -0.632  -0.074  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.507   0.055   1.016  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.087  -0.937   1.863  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.205  -0.513   2.667  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.473  -1.166   2.098  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.316  -2.587   2.111  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.332   1.010   2.838  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.169   1.439   3.577  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.460   2.463   4.539  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.936   3.641   3.901  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.237   4.690   4.832  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.805   5.859   4.036  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.981   5.100   5.618  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.294   6.075   6.615  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.369   3.872   6.296  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.126   4.244   6.914  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.145   2.753   5.285  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.664   1.590   5.978  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.373   1.722   1.479  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.739   1.809   1.032  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.547   1.003   0.402  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.886   2.016  -0.384  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.978   1.787  -1.788  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.754   2.220  -2.390  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.728   2.009  -3.803  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.353   2.428  -4.310  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.849   2.807  -4.490  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.919   2.559  -5.899  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.202   2.454  -3.864  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.238   3.297  -4.391  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.159   2.608  -2.345  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.424   2.199  -1.789  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.262  -2.269  -0.688  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.865  -2.819  -0.430  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.286  -1.776  -0.578  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.532  -1.500  -2.078  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.558  -2.370   0.139  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.048  -3.705  -0.469  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.438  -4.070   0.038  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.506  -3.061  -0.450  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.976  -3.486  -1.859  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.265  -1.192   0.903  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.942  -2.459   1.066  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.934  -2.863   2.439  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.638  -1.965   3.299  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.111  -1.850   2.897  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.864  -0.884   3.809  0.00  0.00           C+0
HETATM   60  O   UNK     0      10.852  -1.353   5.151  0.00  0.00           O+0
HETATM   61  C   UNK     0      10.221  -1.415   1.435  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.390  -2.328   0.535  0.00  0.00           C+0
HETATM   63  O   UNK     0       9.419  -1.793  -0.792  0.00  0.00           O+0
HETATM   64  H   UNK     0       8.338  -5.187   0.282  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.644  -5.522  -0.095  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.117  -5.153   1.564  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.276  -3.230  -0.826  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.369  -3.436   1.543  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.439  -1.197   1.857  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.813  -0.670  -1.119  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.927   0.295   0.043  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.595  -1.385  -1.562  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.088  -1.631   1.421  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.797   0.548   1.367  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.679   0.656  -0.379  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.561   1.338   0.989  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.707   0.447  -0.998  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.712   0.838   0.700  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.515  -1.443   1.284  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.762   0.629   1.578  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.013  -0.959   3.651  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.656  -0.881   1.059  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.354  -0.916   2.696  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.424  -2.756   1.748  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.242   1.222   3.416  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.212   2.070   5.236  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.019   4.343   5.520  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.075   6.228   3.307  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.684   5.539   3.465  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.099   6.687   4.689  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.239   5.548   4.944  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.480   6.160   7.153  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.014   3.529   7.115  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.709   3.398   7.176  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.357   3.040   4.577  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.636   0.880   5.305  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.025   2.755   1.581  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.711   2.148   0.109  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.225   0.419  -0.235  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.104   0.717  -1.998  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.844   0.937  -4.008  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.250   2.257  -5.385  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.569   1.864  -3.792  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.165   3.487  -4.103  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.677   3.884  -4.370  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.884   1.597  -6.050  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.493   1.431  -4.135  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.036   3.409  -5.342  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.039   3.665  -2.078  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.091   2.636  -2.361  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.376  -1.967  -1.736  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.006  -3.059  -0.527  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.696  -3.667  -1.106  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.859  -3.236   0.587  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.405  -0.858  -2.236  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.689  -2.422  -2.646  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.323  -0.992  -2.541  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.214  -2.634   1.154  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.064  -3.667  -1.561  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.353  -4.508  -0.196  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.397  -4.108   1.134  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.699  -5.085  -0.286  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.136  -3.525  -2.561  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.701  -2.782  -2.279  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.431  -4.481  -1.849  0.00  0.00           H+0
HETATM  126  H   UNK     0       8.139  -0.988   3.297  0.00  0.00           H+0
HETATM  127  H   UNK     0       8.552  -2.366   4.314  0.00  0.00           H+0
HETATM  128  H   UNK     0      10.556  -2.850   2.990  0.00  0.00           H+0
HETATM  129  H   UNK     0      11.908  -0.776   3.495  0.00  0.00           H+0
HETATM  130  H   UNK     0      10.405   0.110   3.796  0.00  0.00           H+0
HETATM  131  H   UNK     0      11.373  -2.174   5.182  0.00  0.00           H+0
HETATM  132  H   UNK     0       9.889  -0.374   1.319  0.00  0.00           H+0
HETATM  133  H   UNK     0      11.267  -1.428   1.106  0.00  0.00           H+0
HETATM  134  H   UNK     0       9.867  -3.314   0.510  0.00  0.00           H+0
HETATM  135  H   UNK     0       8.801  -1.035  -0.783  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2   55    1    3   67                                             
CONECT    3    4   52    2   68                                             
CONECT    4    3   54    5   69                                             
CONECT    5    4    6   70   71                                             
CONECT    6   52    5    7   72                                             
CONECT    7    8   49    6   73                                             
CONECT    8    9    7   74   75                                             
CONECT    9   10    8   76                                                  
CONECT   10   11   47    9                                                  
CONECT   11   12   10   77   78                                             
CONECT   12   45   11   13   79                                             
CONECT   13   12   14                                                       
CONECT   14   33   15   13   80                                             
CONECT   15   16   14                                                       
CONECT   16   19   15   17   81                                             
CONECT   17   18   16   82   83                                             
CONECT   18   17   84                                                       
CONECT   19   31   16   20   85                                             
CONECT   20   19   21                                                       
CONECT   21   29   22   20   86                                             
CONECT   22   23   21                                                       
CONECT   23   25   22   24   87                                             
CONECT   24   23   88   89   90                                             
CONECT   25   27   23   26   91                                             
CONECT   26   25   92                                                       
CONECT   27   29   25   28   93                                             
CONECT   28   27   94                                                       
CONECT   29   21   27   30   95                                             
CONECT   30   29   96                                                       
CONECT   31   33   19   32   97                                             
CONECT   32   31   98                                                       
CONECT   33   14   31   34   99                                             
CONECT   34   33   35                                                       
CONECT   35   43   36   34  100                                             
CONECT   36   37   35                                                       
CONECT   37   39   36   38  101                                             
CONECT   38   37  102  103  104                                             
CONECT   39   41   37   40  105                                             
CONECT   40   39  106                                                       
CONECT   41   43   39   42  107                                             
CONECT   42   41  108                                                       
CONECT   43   35   41   44  109                                             
CONECT   44   43  110                                                       
CONECT   45   12   46  111  112                                             
CONECT   46   45   47  113  114                                             
CONECT   47   46   10   49   48                                             
CONECT   48   47  115  116  117                                             
CONECT   49   47    7   50  118                                             
CONECT   50   49   51  119  120                                             
CONECT   51   52   50  121  122                                             
CONECT   52    6    3   51   53                                             
CONECT   53   52  123  124  125                                             
CONECT   54    4   55                                                       
CONECT   55    2   62   56   54                                             
CONECT   56   57   55                                                       
CONECT   57   58   56  126  127                                             
CONECT   58   59   61   57  128                                             
CONECT   59   58   60  129  130                                             
CONECT   60   59  131                                                       
CONECT   61   62   58  132  133                                             
CONECT   62   55   61   63  134                                             
CONECT   63   62  135                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    5                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    8                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77   11                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   14                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   21                                                            
CONECT   87   23                                                            
CONECT   88   24                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   35                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
CONECT  128   58                                                            
CONECT  129   59                                                            
CONECT  130   59                                                            
CONECT  131   60                                                            
CONECT  132   61                                                            
CONECT  133   61                                                            
CONECT  134   62                                                            
CONECT  135   63                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  286    0
END
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3D PDB for NP0032761 (borassoside B)

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SMILES for NP0032761 (borassoside B)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@]([H])(C([H])([H])O[H])C([H])([H])[C@]7([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0032761 (borassoside B)
InChI=1S/C45H72O18/c1-18-30-27(63-45(18)29(48)12-21(15-46)17-56-45)14-26-24-7-6-22-13-23(8-10-43(22,4)25(24)9-11-44(26,30)5)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(28(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h6,18-21,23-42,46-55H,7-17H2,1-5H3/t18-,19+,20+,21-,23-,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC45H72O18
Average Mass901.0530 Da
Monoisotopic Mass900.47187 Da
IUPAC Name(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'R,3S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-3-oloxy]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'R,3S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-3-oloxy]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@]([H])(C([H])([H])O[H])C([H])([H])[C@]7([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
InChI Identifier
InChI=1S/C45H72O18/c1-18-30-27(63-45(18)29(48)12-21(15-46)17-56-45)14-26-24-7-6-22-13-23(8-10-43(22,4)25(24)9-11-44(26,30)5)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(28(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h6,18-21,23-42,46-55H,7-17H2,1-5H3/t18-,19+,20+,21-,23-,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45-/m0/s1
InChI KeyHMDYSOWCVAYVMA-YPDHXGMASA-N
Experimental Spectra
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Borassus flabelliferJEOL database
    • Yoshikawa, M., et al, Chem. Pharm. Bull. 55, 308 (2007) 
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.09ALOGPS
logP-0.53ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area276.14 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity217.5 m³·mol⁻¹ChemAxon
Polarizability96.99 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Yoshikawa, M., et al. (2007). Yoshikawa, M., et al, Chem. Pharm. Bull. 55, 308 (2007) . Chem. Pharm. Bull..