NP-MRD: Showing NP-Card for simaroubin B (NP0032402)

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Record Information

Version

2.0

Created at

2021-06-19 23:12:57 UTC

Updated at

2021-06-30 00:01:33 UTC

NP-MRD ID

NP0032402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

simaroubin B

Provided By

JEOL Database JEOL Logo

Description

simaroubin B is found in Simarouba amara. simaroubin B was first documented in 2006 (Grosvenor, S. N. J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101123D          

 94100  0  0  0  0            999 V2000
    4.7115   -0.9818   -3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -0.2712   -3.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    0.9858   -3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.9484   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    1.5544   -2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    2.7550   -2.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    0.5738   -1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    1.0029   -1.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7775    1.2787    0.2644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2206    1.3040    1.3921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6728   -0.0414    1.9368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6437    0.8635    1.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5335    1.7298    2.0880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5733    2.4374    3.0577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2293    2.5366    2.2982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9228    2.6942    3.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    1.8833    3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    2.5183    4.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2547    2.7002    4.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1603    1.6388    4.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    2.9249    4.9375 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6678    3.5817    4.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    2.9819    6.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    3.8071    4.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    3.9329    3.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    4.9183    3.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    0.5332   -0.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6807    1.8527   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -0.4869   -0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8376   -1.6718    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -2.3928    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   -3.5647    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -2.1385    1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -0.8809   -1.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7012   -1.5958   -2.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3202   -2.2156   -3.6864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1145   -3.5036   -3.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922   -1.2796   -4.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -2.5303   -4.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -3.4544   -4.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -4.6088   -4.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -2.8886   -3.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -1.7559   -2.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -0.7600   -2.5188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4163    0.2668   -3.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3059   -0.9520    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4677    1.8390    3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    3.4170    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    0.8862    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    1.9642    5.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    3.1119    3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    4.6545    4.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740    3.1523    4.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    3.4588    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    2.2359    6.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    3.9725    6.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    2.7972    6.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    2.1046   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4269   -4.0093   -4.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6243   -1.7437   -5.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -0.3400   -4.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6424   -3.4956   -3.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -1.5521   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5452   -0.9166   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 94100  0  0  0  0  0  0  0  0999 V2000
    4.7115   -0.9818   -3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -0.2712   -3.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    0.9858   -3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.9484   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    1.5544   -2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    2.7550   -2.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    0.5738   -1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    1.0029   -1.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7775    1.2787    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5733    2.4374    3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    2.5366    2.2982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9228    2.6942    3.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    1.8833    3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    2.5183    4.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2547    2.7002    4.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1603    1.6388    4.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9509   -0.0674   -1.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2433   -0.3527   -4.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485   -1.3563   -3.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -1.8392   -4.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101123D          

 94100  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0032402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/C(=O)O[C@]1([H])C([H])([H])[C@]23C([H])([H])[C@]2(C([H])([H])C([H])([H])[C@@]3([H])C2=C([H])[C@]([H])(OC2=O)[C@]2([H])OC2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@@](C([H])=C([H])C(=O)OC3(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O9/c1-10-19(2)30(40)44-24-17-36-18-37(36,14-11-22(36)21-15-23(43-31(21)41)29-33(6,7)46-29)35(9)26(42-20(3)38)16-25-32(4,5)45-27(39)12-13-34(25,8)28(24)35/h10,12-13,15,22-26,28-29H,11,14,16-18H2,1-9H3/b19-10+/t22-,23-,24+,25-,26+,28+,29-,34-,35+,36+,37+/m0/s1

> <INCHI_KEY>
DPNJIAGNFYONGX-JLALJIERSA-N

> <FORMULA>
C37H48O9

> <MOLECULAR_WEIGHT>
636.782

> <EXACT_MASS>
636.329833126

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.51146037563802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5R,11R,12R,13R,15S,16R)-3-(acetyloxy)-16-[(5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxo-2,5-dihydrofuran-3-yl]-2,6,6,11-tetramethyl-8-oxo-7-oxapentacyclo[13.3.1.0^{1,15}.0^{2,12}.0^{5,11}]nonadec-9-en-13-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
5.4696190929999995

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.467856952952175

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240000469999124

> <JCHEM_POLAR_SURFACE_AREA>
117.73000000000002

> <JCHEM_REFRACTIVITY>
168.68070000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5R,11R,12R,13R,15S,16R)-3-(acetyloxy)-16-[(5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxo-5H-furan-3-yl]-2,6,6,11-tetramethyl-8-oxo-7-oxapentacyclo[13.3.1.0^{1,15}.0^{2,12}.0^{5,11}]nonadec-9-en-13-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94100  0  0  0  0  0  0  0  0999 V2000
    4.7115   -0.9818   -3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -0.2712   -3.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    0.9858   -3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.9484   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    1.5544   -2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    2.7550   -2.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    0.5738   -1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    1.0029   -1.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7775    1.2787    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    1.3040    1.3921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6728   -0.0414    1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437    0.8635    1.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5335    1.7298    2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    2.4374    3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    2.5366    2.2982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9228    2.6942    3.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    1.8833    3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    2.5183    4.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2547    2.7002    4.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1603    1.6388    4.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    2.9249    4.9375 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6678    3.5817    4.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    2.9819    6.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    3.8071    4.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    3.9329    3.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    4.9183    3.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    0.5332   -0.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6807    1.8527   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -0.4869   -0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8376   -1.6718    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -2.3928    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   -3.5647    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -2.1385    1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -0.8809   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -1.5958   -2.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3202   -2.2156   -3.6864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1145   -3.5036   -3.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922   -1.2796   -4.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -2.5303   -4.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -3.4544   -4.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -4.6088   -4.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -2.8886   -3.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -1.7559   -2.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -0.7600   -2.5188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4163    0.2668   -3.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -0.0674   -1.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2433   -0.3527   -4.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485   -1.3563   -3.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -1.8392   -4.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.8720   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    2.3944   -4.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429    1.4794   -5.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    2.7539   -3.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    1.9316   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    2.2258    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    0.5239    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.1699    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.9520    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    2.4955    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    1.1218    2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    3.4189    3.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    1.8390    3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    3.4170    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    0.8862    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    1.9642    5.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    3.1119    3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    4.6545    4.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740    3.1523    4.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    3.4588    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    2.2359    6.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    3.9725    6.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    2.7972    6.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    2.1046   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    2.7067   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    1.8024   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -0.0364    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -4.2250    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -3.2157    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -4.1244    2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    0.0001   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -1.5537   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -2.4677   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -4.2230   -2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -4.0093   -4.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -3.2983   -2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243   -1.7437   -5.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -0.3400   -4.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   -1.0510   -3.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -3.4956   -3.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -1.5521   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    0.8799   -3.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -0.2124   -4.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.9453   -3.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.9166   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 43  1  0
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 36 39  1  0
 27 12  1  0
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  9  8  1  0
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 36 38  1  0
 18 19  1  0
 29 30  1  0
 21 22  1  0
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 12 11  1  1
 12 13  1  0
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 14 15  1  0
 15 10  1  0
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 18 24  1  0
 24 25  1  0
 25 16  1  0
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 31 32  1  0
 44 45  1  6
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  8  7  1  0
 35 82  1  1
  7  5  1  0
  5  6  2  0
 19 20  1  0
  5  3  1  0
 44 35  1  0
  3  2  2  0
 20 21  1  0
  2  1  1  0
 35 36  1  0
  3  4  1  0
 19 21  1  0
  2 50  1  0
 18 65  1  1
 19 66  1  6
 22 67  1  0
 22 68  1  0
 22 69  1  0
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  9 55  1  0
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  8 54  1  6
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
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 45 92  1  0
 45 93  1  0
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 37 83  1  0
 37 84  1  0
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 38 86  1  0
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 28 73  1  0
 28 74  1  0
 28 75  1  0
 11 57  1  0
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 32 79  1  0
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  1 48  1  0
  1 49  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
M  END

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       4.712  -0.982  -3.880  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.618  -0.271  -3.147  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.173   0.986  -3.349  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.691   1.948  -4.378  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.079   1.554  -2.502  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.899   2.755  -2.363  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.310   0.574  -1.960  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.202   1.003  -1.140  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.778   1.279   0.264  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.221   1.304   1.392  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.673  -0.041   1.937  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.644   0.864   1.198  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.534   1.730   2.088  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.573   2.437   3.058  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.229   2.537   2.298  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.923   2.694   3.229  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.932   1.883   3.544  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.854   2.518   4.513  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.255   2.700   4.021  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.160   1.639   4.364  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.447   2.925   4.938  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.582   4.372  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.290   2.982   6.425  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.274   3.807   4.736  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.145   3.933   3.986  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.431   4.918   3.950  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.137   0.533  -0.246  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.681   1.853  -0.871  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.298  -0.487  -0.151  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.838  -1.672   0.537  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.782  -2.393   1.199  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.143  -3.565   1.878  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.977  -2.139   1.236  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.787  -0.881  -1.543  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.701  -1.596  -2.373  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.320  -2.216  -3.686  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.114  -3.504  -3.361  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.292  -1.280  -4.431  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.308  -2.530  -4.665  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.389  -3.454  -4.332  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.395  -4.609  -4.730  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.256  -2.889  -3.590  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.227  -1.756  -2.870  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.356  -0.760  -2.519  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.416   0.267  -3.667  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.951  -0.067  -1.111  0.00  0.00           C+0
HETATM   47  H   UNK     0       5.243  -0.353  -4.596  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.449  -1.356  -3.162  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.297  -1.839  -4.420  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.175  -0.872  -2.354  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.859   2.394  -4.935  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.343   1.479  -5.117  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.254   2.754  -3.895  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.200   1.932  -1.558  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.331   2.226   0.232  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.542   0.524   0.496  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.783  -0.170   3.010  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.306  -0.952   1.480  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.076   2.495   1.531  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.266   1.122   2.629  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.955   3.419   3.358  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.468   1.839   3.972  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.273   3.417   1.642  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.081   0.886   3.156  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.822   1.964   5.457  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.300   3.112   3.019  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.655   4.654   4.589  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.574   3.152   4.812  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.733   3.459   3.286  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.584   2.236   6.803  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.936   3.973   6.728  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.248   2.797   6.921  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.670   2.105  -0.471  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.028   2.707  -0.658  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.806   1.802  -1.948  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.124  -0.036   0.415  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.695  -4.225   1.131  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.387  -3.216   2.586  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.904  -4.124   2.429  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.163   0.000  -2.071  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.643  -1.554  -1.420  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.410  -2.468  -1.766  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.502  -4.223  -2.807  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.427  -4.009  -4.283  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.009  -3.298  -2.766  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.624  -1.744  -5.368  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.819  -0.340  -4.723  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.188  -1.051  -3.845  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.642  -3.496  -3.667  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.746  -1.552  -2.430  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.316   0.880  -3.629  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.410  -0.212  -4.652  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.560   0.945  -3.673  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.545  -0.917  -0.546  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1   50                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   51   52   53                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   46    9    7   54                                             
CONECT    9   10    8   55   56                                             
CONECT   10    9   12   11   15                                             
CONECT   11   10   12   57   58                                             
CONECT   12   27   10   11   13                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15   61   62                                             
CONECT   15   63   14   10   16                                             
CONECT   16   17   25   15                                                  
CONECT   17   16   18   64                                                  
CONECT   18   19   17   24   65                                             
CONECT   19   18   20   21   66                                             
CONECT   20   19   21                                                       
CONECT   21   23   22   20   19                                             
CONECT   22   21   67   68   69                                             
CONECT   23   21   70   71   72                                             
CONECT   24   18   25                                                       
CONECT   25   24   16   26                                                  
CONECT   26   25                                                            
CONECT   27   12   28   29   46                                             
CONECT   28   27   73   74   75                                             
CONECT   29   30   34   27   76                                             
CONECT   30   29   31                                                       
CONECT   31   30   33   32                                                  
CONECT   32   31   77   78   79                                             
CONECT   33   31                                                            
CONECT   34   35   29   80   81                                             
CONECT   35   34   82   44   36                                             
CONECT   36   39   37   38   35                                             
CONECT   37   36   83   84   85                                             
CONECT   38   36   86   87   88                                             
CONECT   39   36   40                                                       
CONECT   40   39   42   41                                                  
CONECT   41   40                                                            
CONECT   42   43   40   89                                                  
CONECT   43   44   42   90                                                  
CONECT   44   43   46   45   35                                             
CONECT   45   44   91   92   93                                             
CONECT   46    8   94   44   27                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   45                                                            
CONECT   92   45                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  200    0
END

RDKit          3D

94100  0  0  0  0  0  0  0  0999 V2000
    4.7115   -0.9818   -3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -0.2712   -3.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    0.9858   -3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.9484   -4.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    1.5544   -2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    2.7550   -2.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    0.5738   -1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    1.0029   -1.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7775    1.2787    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206    1.3040    1.3921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6728   -0.0414    1.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437    0.8635    1.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5335    1.7298    2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    2.4374    3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    2.5366    2.2982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9228    2.6942    3.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    1.8833    3.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    2.5183    4.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2547    2.7002    4.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1603    1.6388    4.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    2.9249    4.9375 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6678    3.5817    4.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    2.9819    6.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    3.8071    4.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    3.9329    3.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    4.9183    3.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    0.5332   -0.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6807    1.8527   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -0.4869   -0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8376   -1.6718    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -2.3928    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   -3.5647    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -2.1385    1.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -0.8809   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -1.5958   -2.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3202   -2.2156   -3.6864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1145   -3.5036   -3.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922   -1.2796   -4.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -2.5303   -4.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -3.4544   -4.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -4.6088   -4.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -2.8886   -3.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -1.7559   -2.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -0.7600   -2.5188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4163    0.2668   -3.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -0.0674   -1.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2433   -0.3527   -4.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485   -1.3563   -3.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -1.8392   -4.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.8720   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    2.3944   -4.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429    1.4794   -5.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    2.7539   -3.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3306    2.2258    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    0.5239    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.1699    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.9520    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    2.4955    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657    1.1218    2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    3.4189    3.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    1.8390    3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    3.4170    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    0.8862    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    1.9642    5.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    3.1119    3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    4.6545    4.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740    3.1523    4.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    3.4588    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    2.2359    6.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    3.9725    6.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    2.7972    6.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5452   -0.9166   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 43  1  0
 46  8  1  0
 36 39  1  0
 27 12  1  0
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  9  8  1  0
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 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 11 57  1  0
 11 58  1  0
 17 64  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₉

Average Mass

636.7820 Da

Monoisotopic Mass

636.32983 Da

IUPAC Name

(1S,2R,3R,5R,11R,12R,13R,15S,16R)-3-(acetyloxy)-16-[(5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxo-2,5-dihydrofuran-3-yl]-2,6,6,11-tetramethyl-8-oxo-7-oxapentacyclo[13.3.1.0^{1,15}.0^{2,12}.0^{5,11}]nonadec-9-en-13-yl (2E)-2-methylbut-2-enoate

Traditional Name

(1S,2R,3R,5R,11R,12R,13R,15S,16R)-3-(acetyloxy)-16-[(5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-oxo-5H-furan-3-yl]-2,6,6,11-tetramethyl-8-oxo-7-oxapentacyclo[13.3.1.0^{1,15}.0^{2,12}.0^{5,11}]nonadec-9-en-13-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/C(=O)O[C@]1([H])C([H])([H])[C@]23C([H])([H])[C@]2(C([H])([H])C([H])([H])[C@@]3([H])C2=C([H])[C@]([H])(OC2=O)[C@]2([H])OC2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@@](C([H])=C([H])C(=O)OC3(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H48O9/c1-10-19(2)30(40)44-24-17-36-18-37(36,14-11-22(36)21-15-23(43-31(21)41)29-33(6,7)46-29)35(9)26(42-20(3)38)16-25-32(4,5)45-27(39)12-13-34(25,8)28(24)35/h10,12-13,15,22-26,28-29H,11,14,16-18H2,1-9H3/b19-10+/t22-,23-,24+,25-,26+,28+,29-,34-,35+,36+,37+/m0/s1

InChI Key

DPNJIAGNFYONGX-JLALJIERSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Simarouba amara	JEOL database	Grosvenor, S. N. J., et al, J. Nat. Prod. 69, 1315 (2006)

Chemical Taxonomy

Classification

Not classified

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	5.63	ALOGPS
logP	5.47	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	11.47	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	117.73 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	168.68 m³·mol⁻¹	ChemAxon
Polarizability	69.51 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Grosvenor, S. N. J., et al. (2006). Grosvenor, S. N. J., et al, J. Nat. Prod. 69, 1315 (2006) . J. Nat. Prod..

Showing NP-Card for simaroubin B (NP0032402)

MOL for NP0032402 (simaroubin B)

3D MOL for NP0032402 (simaroubin B)

3D SDF for NP0032402 (simaroubin B)

3D-SDF for NP0032402 (simaroubin B)

PDB for NP0032402 (simaroubin B)

3D PDB for NP0032402 (simaroubin B)

SMILES for NP0032402 (simaroubin B)

INCHI for NP0032402 (simaroubin B)

Structure for NP0032402 (simaroubin B)

3D Structure for NP0032402 (simaroubin B)