Np mrd loader

Showing NP-Card for (gamma,delta)-bi-O-amplexichromanol (NP0043011)

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Record Information
Version1.0
Created at2021-06-21 00:31:57 UTC
Updated at2021-06-30 00:18:27 UTC
NP-MRD IDNP0043011
Secondary Accession NumbersNone
Natural Product Identification
Common Name(gamma,delta)-bi-O-amplexichromanol
Provided ByJEOL DatabaseJEOL Logo
Description (gamma,delta)-bi-O-amplexichromanol is found in Garcinia amplexicaulis. It was first documented in 2013 (Lavaud, A., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0043011 ((gamma,delta)-bi-O-amplexichromanol)


  Mrv1652306212102313D          

143146  0  0  0  0            999 V2000
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 37110  1  0  0  0  0
 37111  1  0  0  0  0
 38112  1  0  0  0  0
 38113  1  0  0  0  0
 39114  1  0  0  0  0
 31 99  1  0  0  0  0
 31100  1  0  0  0  0
 31101  1  0  0  0  0
 36107  1  0  0  0  0
 36108  1  0  0  0  0
 36109  1  0  0  0  0
 41115  1  0  0  0  0
 41116  1  0  0  0  0
 41117  1  0  0  0  0
 42118  1  0  0  0  0
 42119  1  0  0  0  0
 43120  1  0  0  0  0
 43121  1  0  0  0  0
 44122  1  0  0  0  0
 48126  1  0  0  0  0
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 46123  1  0  0  0  0
 46124  1  0  0  0  0
 47125  1  0  0  0  0
 49128  1  0  0  0  0
 23 89  1  0  0  0  0
 23 90  1  0  0  0  0
 23 91  1  0  0  0  0
M  END
Download

3D MOL for NP0043011 ((gamma,delta)-bi-O-amplexichromanol)

     RDKit          3D

143146  0  0  0  0  0  0  0  0999 V2000
    2.4374    3.4677    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.9641    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    1.2245    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    1.7334    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    0.8559    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019    0.7768   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    2.1034   -1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -0.4257   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -0.7267   -3.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -1.6787   -3.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.0803   -4.1288 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8799    0.0352   -5.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -0.5234   -2.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -1.6168   -1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -2.8132   -2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -3.7731   -1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -4.8954   -2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -5.9086   -1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -5.7670   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -6.3024    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -6.9221   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -6.2122    1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -6.7871    2.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -5.5365    2.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -5.3906    3.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -5.0442    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2600   -4.6591   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -4.4503   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -3.7428    0.9225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9685   -2.3092    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -3.7626    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -3.1398    2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -1.6689    2.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -0.6643    3.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -0.8364    4.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148    0.7662    3.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7915    2.9558    2.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272    4.1682    2.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    4.4136    3.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657    5.4142    2.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    6.1849    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    5.4343   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    4.7609   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    4.0007   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    4.4241   -2.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    4.6220    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    5.2687   -0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -4.4741    1.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -5.0606   -3.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -4.1164   -4.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -4.3174   -6.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -2.9973   -3.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809   -2.1131   -4.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    1.2909    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.6096   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    0.6417   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    0.5168   -2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    1.3652   -3.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    2.2752   -4.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -0.5208   -2.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    0.1361   -3.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    3.7810    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    3.9051    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    3.8995   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.1392    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207    2.7621    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886    1.7500    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368   -0.1506    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    1.2535    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691    2.6055   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    2.7492   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768    2.0225   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476   -1.3178   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907    0.1730   -3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113   -1.2234   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0043011 ((gamma,delta)-bi-O-amplexichromanol)


  Mrv1652306212102313D          

143146  0  0  0  0            999 V2000
    2.4374    3.4677    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.9641    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    1.2245    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0043011

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=C2O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2=C1OC1=C([H])C(=C2O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C55H80O8/c1-38(20-12-24-45(34-56)35-57)16-10-18-40(3)22-14-28-54(8)30-26-47-33-48(32-42(5)51(47)62-54)61-53-49-27-31-55(9,63-52(49)44(7)43(6)50(53)60)29-15-23-41(4)19-11-17-39(2)21-13-25-46(36-58)37-59/h16-17,22-25,32-33,56-60H,10-15,18-21,26-31,34-37H2,1-9H3/b38-16+,39-17+,40-22+,41-23+/t54-,55-/m1/s1

> <INCHI_KEY>
AHWAVDGVKSJFCH-QFIUVCMDSA-N

> <FORMULA>
C55H80O8

> <MOLECULAR_WEIGHT>
869.237

> <EXACT_MASS>
868.585319536

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
101.4617381478445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4E,8E)-11-[(2R)-6-{[(2R)-6-hydroxy-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trien-1-yl]-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dien-1-ylidene]propane-1,3-diol

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
11.749215526

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.495034400380803

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.45861637358801

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7563320448458324

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
266.02529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4E,8E)-11-[(2R)-6-{[(2R)-6-hydroxy-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trien-1-yl]-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-5-yl]oxy}-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dien-1-ylidene]propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0043011 ((gamma,delta)-bi-O-amplexichromanol)

     RDKit          3D

143146  0  0  0  0  0  0  0  0999 V2000
    2.4374    3.4677    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.9641    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    1.2245    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    1.7334    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    0.8559    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019    0.7768   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    2.1034   -1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -0.4257   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -0.7267   -3.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -1.6787   -3.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.0803   -4.1288 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8799    0.0352   -5.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -0.5234   -2.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -1.6168   -1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -2.8132   -2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -3.7731   -1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -4.8954   -2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -5.9086   -1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -5.7670   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -6.3024    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -6.9221   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -6.2122    1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813   -6.7871    2.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -5.5365    2.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -5.3906    3.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -5.0442    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -5.1723   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600   -4.6591   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -4.4503   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -3.7428    0.9225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9685   -2.3092    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -3.7626    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -3.1398    2.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -1.6689    2.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -0.6643    3.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -0.8364    4.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148    0.7662    3.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.6260    2.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    2.9558    2.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272    4.1682    2.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    4.4136    3.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657    5.4142    2.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    6.1849    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    5.4343   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    4.7609   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    4.0007   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    4.4241   -2.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    4.6220    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    5.2687   -0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -4.4741    1.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -5.0606   -3.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -4.1164   -4.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -4.3174   -6.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -2.9973   -3.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809   -2.1131   -4.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    1.2909    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.6096   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    0.6417   -1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    0.5168   -2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    1.3652   -3.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    2.2752   -4.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -0.5208   -2.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    0.1361   -3.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    3.7810    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    3.9051    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    3.8995   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.1392    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207    2.7621    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886    1.7500    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368   -0.1506    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    1.2535    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691    2.6055   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    2.7492   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768    2.0225   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476   -1.3178   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907    0.1730   -3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113   -1.2234   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703   -2.5440   -3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8878    0.3299   -5.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -0.1227   -3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.3093   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -1.2393   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -1.9161   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -3.6225   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -6.9094   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -5.9875    3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -7.5274    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -7.3082    3.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 42  1  0
 58 59  2  3
 42 43  1  0
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 43 44  1  0
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 16 15  2  0
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 59 60  1  0
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 23 89  1  0
 23 90  1  0
 23 91  1  0
M  END
Download

PDB for NP0043011 ((gamma,delta)-bi-O-amplexichromanol)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.437   3.468   0.688  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.486   1.964   0.603  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.606   1.224   0.743  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.007   1.733   0.960  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.098   0.856   0.318  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.102   0.777  -1.204  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.138   2.103  -1.915  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.140  -0.426  -1.816  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.242  -0.727  -3.287  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.163  -1.679  -3.823  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.764  -1.080  -4.129  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.880   0.035  -5.183  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.003  -0.523  -2.922  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.708  -1.617  -1.912  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.130  -2.813  -2.606  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.434  -3.773  -1.855  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.887  -4.895  -2.479  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.196  -5.909  -1.845  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.073  -5.767  -0.501  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.830  -6.302   0.425  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.970  -6.922  -0.016  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.592  -6.212   1.800  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.581  -6.787   2.780  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.571  -5.537   2.242  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.862  -5.391   3.717  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.499  -5.044   1.294  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.268  -5.172  -0.081  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.260  -4.659  -1.083  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.620  -4.450  -0.439  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.502  -3.743   0.923  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.969  -2.309   0.782  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.911  -3.763   1.578  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.024  -3.140   2.981  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.346  -1.669   2.947  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.735  -0.664   3.607  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.588  -0.836   4.567  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.215   0.766   3.425  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.206   1.626   2.656  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.792   2.956   2.267  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.527   4.168   2.794  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.632   4.414   3.978  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.166   5.414   2.198  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.239   6.185   1.243  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.985   5.434  -0.039  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.869   4.761  -0.392  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.816   4.001  -1.693  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.675   4.424  -2.430  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.642   4.622   0.471  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.530   5.269  -0.136  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.636  -4.474   1.807  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.042  -5.061  -3.857  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.744  -4.116  -4.621  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.909  -4.317  -6.101  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.300  -2.997  -3.982  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.981  -2.113  -4.778  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.145   1.291   0.375  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.560   1.610  -1.009  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.521   0.642  -1.419  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.030   0.517  -2.663  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.611   1.365  -3.836  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.665   2.275  -4.147  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.075  -0.521  -2.973  0.00  0.00           C+0
HETATM   63  O   UNK     0      -3.213   0.136  -3.522  0.00  0.00           O+0
HETATM   64  H   UNK     0       1.632   3.781   1.360  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.359   3.905   1.080  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.252   3.900  -0.301  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.519   0.139   0.708  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.121   2.762   0.605  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.189   1.750   2.042  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.037  -0.151   0.753  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.073   1.254   0.628  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.169   2.606  -1.833  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.903   2.749  -1.470  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.377   2.022  -2.977  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.148  -1.318  -1.188  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.291   0.173  -3.902  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.211  -1.223  -3.428  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.070  -2.544  -3.154  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.545  -2.111  -4.760  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.373   0.929  -4.788  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.435  -0.313  -6.061  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.888   0.330  -5.545  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.043  -0.123  -3.273  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.529   0.309  -2.448  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.998  -1.239  -1.170  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.615  -1.916  -1.376  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.334  -3.623  -0.783  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.943  -6.909  -0.990  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.201  -5.987   3.197  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.242  -7.527   2.317  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.065  -7.308   3.593  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.361  -6.291   4.088  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.057  -5.226   4.289  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.497  -4.524   3.926  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.891  -3.719  -1.508  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.374  -5.371  -1.909  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.076  -5.439  -0.292  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.274  -3.894  -1.121  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.004  -2.280   0.265  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.772  -1.862   1.760  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.667  -1.673   0.229  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.645  -3.307   0.901  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.206  -4.816   1.690  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.863  -3.627   3.496  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.132  -3.369   3.568  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.193  -1.417   2.308  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.402  -1.878   4.838  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.666  -0.435   4.135  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.794  -0.301   5.500  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.412   1.209   4.410  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.178   0.776   2.898  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.909   1.113   1.731  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.285   1.746   3.234  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.474   2.903   1.418  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.172   4.980   4.745  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.751   4.991   3.683  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.285   3.494   4.455  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.093   5.151   1.672  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.474   6.080   3.015  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.310   6.465   1.749  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.723   7.133   0.978  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.825   5.444  -0.732  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.732   2.928  -1.490  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.703   4.167  -2.311  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.619   3.801  -3.190  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.759   5.046   1.469  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.397   3.563   0.608  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.668   5.179  -1.104  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.614  -5.938  -4.338  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.393  -5.220  -6.444  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.489  -3.468  -6.649  0.00  0.00           H+0
HETATM  132  H   UNK     0       2.970  -4.424  -6.352  0.00  0.00           H+0
HETATM  133  H   UNK     0       1.248   0.205   0.496  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.442   1.609   1.156  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.148   2.624  -1.004  0.00  0.00           H+0
HETATM  136  H   UNK     0       1.368   1.589  -1.748  0.00  0.00           H+0
HETATM  137  H   UNK     0      -0.909   0.000  -0.629  0.00  0.00           H+0
HETATM  138  H   UNK     0      -0.409   0.743  -4.715  0.00  0.00           H+0
HETATM  139  H   UNK     0       0.287   1.957  -3.645  0.00  0.00           H+0
HETATM  140  H   UNK     0      -2.479   1.724  -4.140  0.00  0.00           H+0
HETATM  141  H   UNK     0      -2.392  -1.070  -2.081  0.00  0.00           H+0
HETATM  142  H   UNK     0      -1.693  -1.239  -3.707  0.00  0.00           H+0
HETATM  143  H   UNK     0      -3.885  -0.556  -3.660  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    3    1   56                                                  
CONECT    3    4    2   67                                                  
CONECT    4    5    3   68   69                                             
CONECT    5    6    4   70   71                                             
CONECT    6    8    5    7                                                  
CONECT    7    6   72   73   74                                             
CONECT    8    9    6   75                                                  
CONECT    9    8   10   76   77                                             
CONECT   10   11    9   78   79                                             
CONECT   11   13   12   55   10                                             
CONECT   12   11   80   81   82                                             
CONECT   13   14   11   83   84                                             
CONECT   14   15   13   85   86                                             
CONECT   15   14   54   16                                                  
CONECT   16   17   15   87                                                  
CONECT   17   18   16   51                                                  
CONECT   18   17   19                                                       
CONECT   19   20   27   18                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   88                                                       
CONECT   22   20   24   23                                                  
CONECT   23   22   89   90   91                                             
CONECT   24   26   22   25                                                  
CONECT   25   24   92   93   94                                             
CONECT   26   24   27   50                                                  
CONECT   27   19   26   28                                                  
CONECT   28   27   29   95   96                                             
CONECT   29   28   30   97   98                                             
CONECT   30   29   50   32   31                                             
CONECT   31   30   99  100  101                                             
CONECT   32   30   33  102  103                                             
CONECT   33   32   34  104  105                                             
CONECT   34   33   35  106                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35  107  108  109                                             
CONECT   37   35   38  110  111                                             
CONECT   38   37   39  112  113                                             
CONECT   39   38   40  114                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40  115  116  117                                             
CONECT   42   40   43  118  119                                             
CONECT   43   42   44  120  121                                             
CONECT   44   43   45  122                                                  
CONECT   45   44   48   46                                                  
CONECT   46   45   47  123  124                                             
CONECT   47   46  125                                                       
CONECT   48   45   49  126  127                                             
CONECT   49   48  128                                                       
CONECT   50   26   30                                                       
CONECT   51   52   17  129                                                  
CONECT   52   54   51   53                                                  
CONECT   53   52  130  131  132                                             
CONECT   54   52   55   15                                                  
CONECT   55   54   11                                                       
CONECT   56    2   57  133  134                                             
CONECT   57   56   58  135  136                                             
CONECT   58   57   59  137                                                  
CONECT   59   58   62   60                                                  
CONECT   60   59   61  138  139                                             
CONECT   61   60  140                                                       
CONECT   62   63   59  141  142                                             
CONECT   63   62  143                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    5                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77    9                                                            
CONECT   78   10                                                            
CONECT   79   10                                                            
CONECT   80   12                                                            
CONECT   81   12                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   13                                                            
CONECT   85   14                                                            
CONECT   86   14                                                            
CONECT   87   16                                                            
CONECT   88   21                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   25                                                            
CONECT   93   25                                                            
CONECT   94   25                                                            
CONECT   95   28                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   29                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   33                                                            
CONECT  106   34                                                            
CONECT  107   36                                                            
CONECT  108   36                                                            
CONECT  109   36                                                            
CONECT  110   37                                                            
CONECT  111   37                                                            
CONECT  112   38                                                            
CONECT  113   38                                                            
CONECT  114   39                                                            
CONECT  115   41                                                            
CONECT  116   41                                                            
CONECT  117   41                                                            
CONECT  118   42                                                            
CONECT  119   42                                                            
CONECT  120   43                                                            
CONECT  121   43                                                            
CONECT  122   44                                                            
CONECT  123   46                                                            
CONECT  124   46                                                            
CONECT  125   47                                                            
CONECT  126   48                                                            
CONECT  127   48                                                            
CONECT  128   49                                                            
CONECT  129   51                                                            
CONECT  130   53                                                            
CONECT  131   53                                                            
CONECT  132   53                                                            
CONECT  133   56                                                            
CONECT  134   56                                                            
CONECT  135   57                                                            
CONECT  136   57                                                            
CONECT  137   58                                                            
CONECT  138   60                                                            
CONECT  139   60                                                            
CONECT  140   61                                                            
CONECT  141   62                                                            
CONECT  142   62                                                            
CONECT  143   63                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  292    0
END
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3D PDB for NP0043011 ((gamma,delta)-bi-O-amplexichromanol)

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SMILES for NP0043011 ((gamma,delta)-bi-O-amplexichromanol)
[H]OC1=C(C(=C2O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2=C1OC1=C([H])C(=C2O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0043011 ((gamma,delta)-bi-O-amplexichromanol)
InChI=1S/C55H80O8/c1-38(20-12-24-45(34-56)35-57)16-10-18-40(3)22-14-28-54(8)30-26-47-33-48(32-42(5)51(47)62-54)61-53-49-27-31-55(9,63-52(49)44(7)43(6)50(53)60)29-15-23-41(4)19-11-17-39(2)21-13-25-46(36-58)37-59/h16-17,22-25,32-33,56-60H,10-15,18-21,26-31,34-37H2,1-9H3/b38-16+,39-17+,40-22+,41-23+/t54-,55-/m1/s1
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SynonymsNot Available
Chemical FormulaC55H80O8
Average Mass869.2370 Da
Monoisotopic Mass868.58532 Da
IUPAC Name2-[(4E,8E)-11-[(2R)-6-{[(2R)-6-hydroxy-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trien-1-yl]-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dien-1-ylidene]propane-1,3-diol
Traditional Name2-[(4E,8E)-11-[(2R)-6-{[(2R)-6-hydroxy-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trien-1-yl]-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-5-yl]oxy}-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dien-1-ylidene]propane-1,3-diol
CAS Registry NumberNot Available
SMILES
[H]OC1=C(C(=C2O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2=C1OC1=C([H])C(=C2O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C55H80O8/c1-38(20-12-24-45(34-56)35-57)16-10-18-40(3)22-14-28-54(8)30-26-47-33-48(32-42(5)51(47)62-54)61-53-49-27-31-55(9,63-52(49)44(7)43(6)50(53)60)29-15-23-41(4)19-11-17-39(2)21-13-25-46(36-58)37-59/h16-17,22-25,32-33,56-60H,10-15,18-21,26-31,34-37H2,1-9H3/b38-16+,39-17+,40-22+,41-23+/t54-,55-/m1/s1
InChI KeyAHWAVDGVKSJFCH-QFIUVCMDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Garcinia amplexicaulisJEOL database
    • Lavaud, A., et al, J. Nat. Prod. 76, 2246 (2013)
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
logP8.02ALOGPS
logP11.75ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area128.84 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity266.03 m³·mol⁻¹ChemAxon
Polarizability101.46 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Lavaud, A., et al. (2013). Lavaud, A., et al, J. Nat. Prod. 76, 2246 (2013). J. Nat. Prod..