NP-MRD: Showing NP-Card for (+)-Hamigerol B (NP0076622)

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Record Information

Version

2.0

Created at

2022-04-28 21:48:53 UTC

Updated at

2022-04-28 21:48:54 UTC

NP-MRD ID

NP0076622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Hamigerol B

Description

[(2S,4S,5R,6R,7S,8S,11R,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7S,8S,11R,14S,15R)-5-hydroxy-2,6,15-trimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]Nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-8-yl]oxidanesulfonic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Hamigerol B is found in Hamigera hamigera. Based on a literature review very few articles have been published on [(2S,4S,5R,6R,7S,8S,11R,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7S,8S,11R,14S,15R)-5-hydroxy-2,6,15-trimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]Nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-8-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223482D          

 84 93  0  0  1  0            999 V2000
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M  END

     RDKit          3D

174183  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282223482D          

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    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -2.2555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   -1.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -2.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -2.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    2.4498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    2.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    3.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    2.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959    2.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 24  1  1  0  0  0
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 20 27  1  0  0  0  0
 26 28  1  6  0  0  0
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 29 30  2  0  0  0  0
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 25 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 24 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
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 43 46  1  0  0  0  0
 33 47  1  1  0  0  0
 24 48  1  1  0  0  0
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 14 50  1  1  0  0  0
  9 51  1  6  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 52 56  1  0  0  0  0
 54 57  1  0  0  0  0
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 51 83  1  6  0  0  0
  2 84  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0076622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@H]1O[C@H](C[C@H]2C[C@]1(C)OC2(C)C)[C@@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)C[C@H](OS(O)(=O)=O)[C@H](O)[C@H](C)[C@@H]1[C@H](C3)OS(O)(=O)=O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)C[C@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](C)[C@@H]1[C@H](C3)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H90O23S5/c1-28(35-13-15-37-33-24-43(75-81(61,62)63)48-31(4)50(78-84(70,71)72)45(77-83(67,68)69)27-55(48,10)40(33)18-20-52(35,37)7)12-17-46-56(11)25-32(51(5,6)79-56)22-41(73-46)29(2)36-14-16-38-34-23-42(74-80(58,59)60)47-30(3)49(57)44(76-82(64,65)66)26-54(47,9)39(34)19-21-53(36,38)8/h28-32,35-38,41-50,57H,12-27H2,1-11H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/t28-,29+,30-,31-,32+,35-,36+,37+,38+,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,52-,53-,54-,55-,56+/m1/s1

> <INCHI_KEY>
AYLUAWOQQZEILZ-UEEMBFOJSA-N

> <FORMULA>
C56H90O23S5

> <MOLECULAR_WEIGHT>
1291.61

> <EXACT_MASS>
1290.447645028

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
174

> <JCHEM_AVERAGE_POLARIZABILITY>
131.70952386158353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,4S,5R,6R,7S,8S,11R,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7S,8S,11R,14S,15R)-5-hydroxy-2,6,15-trimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-1.528347166573668

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
-2.1144350610682583

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5334378164712685

> <JCHEM_PKA_STRONGEST_BASIC>
-3.288835744023518

> <JCHEM_POLAR_SURFACE_AREA>
356.69

> <JCHEM_REFRACTIVITY>
303.1074

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4S,5R,6R,7S,8S,11R,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7S,8S,11R,14S,15R)-5-hydroxy-2,6,15-trimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-8-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0      15.394   2.259   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.005   3.749   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.466   1.910   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.125   0.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.615   0.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.906  -0.582   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.992   0.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.797   1.319   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.186   4.138   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.676   4.527   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.886   6.053   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.671   6.998   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.244   6.418   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.028   7.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.078   8.902   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.630   9.425   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.685   8.210   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.549   6.935   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.359  10.941   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.536  11.934   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.985  11.411   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.256   9.895   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.265  13.450   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.817  13.973   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.640  12.980   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.911  11.465   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.191  13.504   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0       4.014  12.511   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0       3.021  13.688   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.007  11.334   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.836  11.518   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.546  15.489   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.723  16.482   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.171  15.959   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.443  14.443   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.349  16.951   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0      12.797  16.428   0.000  0.00  0.00           S+0
HETATM   39  O   UNK     0      12.274  14.980   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.320  17.877   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.246  15.905   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.452  17.998   0.000  0.00  0.00           O+0
HETATM   43  S   UNK     0       9.629  18.991   0.000  0.00  0.00           S+0
HETATM   44  O   UNK     0       8.637  20.168   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.622  17.813   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.807  19.983   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.097  16.012   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.714  12.927   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.464   8.230   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.034   4.892   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.796  -3.033   0.000  0.00  0.00           O+0
HETATM   66  S   UNK     0       3.789  -4.210   0.000  0.00  0.00           S+0
HETATM   67  O   UNK     0       4.966  -3.218   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       4.781  -5.388   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       2.611  -5.203   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -0.652   3.125   0.000  0.00  0.00           O+0
HETATM   75  S   UNK     0      -0.129   4.573   0.000  0.00  0.00           S+0
HETATM   76  O   UNK     0      -1.577   5.096   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       0.395   6.021   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.320   4.050   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       0.287  -2.127   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       9.302   4.447   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      16.232   4.679   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   11   84                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    1    6    7                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   51                                                  
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   50                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   23   49                                             
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   17   21   27                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   16                                                       
CONECT   24   21   25   36   48                                             
CONECT   25   24   26   33                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   20                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   25   34   47                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   24                                                       
CONECT   37   35   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   34   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   33                                                            
CONECT   48   24                                                            
CONECT   49   16                                                            
CONECT   50   14                                                            
CONECT   51    9   52   83                                                  
CONECT   52   51   53   56                                                  
CONECT   53   52   54   60   82                                             
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55   52                                                       
CONECT   57   54   58   64                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59   53                                                       
CONECT   61   58   62   73   81                                             
CONECT   62   61   63   70                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63   57                                                       
CONECT   65   63   66                                                       
CONECT   66   65   67   68   69                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   66                                                            
CONECT   70   62   71   80                                                  
CONECT   71   70   72   79                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72   61                                                       
CONECT   74   72   75                                                       
CONECT   75   74   76   77   78                                             
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   75                                                            
CONECT   79   71                                                            
CONECT   80   70                                                            
CONECT   81   61                                                            
CONECT   82   53                                                            
CONECT   83   51                                                            
CONECT   84    2                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  186    0
END

View in JSmol

Synonyms

Value	Source
[(2S,4S,5R,6R,7S,8S,11R,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7S,8S,11R,14S,15R)-5-Hydroxy-2,6,15-trimethyl-4,8-bis(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-8-yl]oxidanesulfonate	Generator
[(2S,4S,5R,6R,7S,8S,11R,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7S,8S,11R,14S,15R)-5-Hydroxy-2,6,15-trimethyl-4,8-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-8-yl]oxidanesulphonate	Generator
[(2S,4S,5R,6R,7S,8S,11R,14R,15R)-14-[(2R)-4-[(1S,2S,4R,6S)-4-[(1S)-1-[(2S,4S,5R,6R,7S,8S,11R,14S,15R)-5-Hydroxy-2,6,15-trimethyl-4,8-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]ethyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-2-yl]butan-2-yl]-2,6,15-trimethyl-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-8-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₅₆H₉₀O₂₃S₅

Average Mass

1291.6100 Da

Monoisotopic Mass

1290.44765 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H]1O[C@H](C[C@H]2C[C@]1(C)OC2(C)C)[C@@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)C[C@H](OS(O)(=O)=O)[C@H](O)[C@H](C)[C@@H]1[C@H](C3)OS(O)(=O)=O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)C[C@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](C)[C@@H]1[C@H](C3)OS(O)(=O)=O

InChI Identifier

InChI=1S/C56H90O23S5/c1-28(35-13-15-37-33-24-43(75-81(61,62)63)48-31(4)50(78-84(70,71)72)45(77-83(67,68)69)27-55(48,10)40(33)18-20-52(35,37)7)12-17-46-56(11)25-32(51(5,6)79-56)22-41(73-46)29(2)36-14-16-38-34-23-42(74-80(58,59)60)47-30(3)49(57)44(76-82(64,65)66)26-54(47,9)39(34)19-21-53(36,38)8/h28-32,35-38,41-50,57H,12-27H2,1-11H3,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/t28-,29+,30-,31-,32+,35-,36+,37+,38+,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,52-,53-,54-,55-,56+/m1/s1

InChI Key

AYLUAWOQQZEILZ-UEEMBFOJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hamigera hamigera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholesterol-skeleton
Cholestane-skeleton
Sulfated steroid skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Oxepane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Tetrahydrofuran
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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
logP	-0.37	ALOGPS
logP	-1.5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	356.69 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	303.11 m³·mol⁻¹	ChemAxon
Polarizability	131.71 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163103440

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Hamigerol B (NP0076622)

MOL for NP0076622 ((+)-Hamigerol B)

3D MOL for NP0076622 ((+)-Hamigerol B)

3D SDF for NP0076622 ((+)-Hamigerol B)

3D-SDF for NP0076622 ((+)-Hamigerol B)

PDB for NP0076622 ((+)-Hamigerol B)

3D PDB for NP0076622 ((+)-Hamigerol B)

SMILES for NP0076622 ((+)-Hamigerol B)

INCHI for NP0076622 ((+)-Hamigerol B)

Structure for NP0076622 ((+)-Hamigerol B)

3D Structure for NP0076622 ((+)-Hamigerol B)