Np mrd loader

Showing NP-Card for BE-29602 (NP0023062)

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Record Information
Version2.0
Created at2021-01-06 08:11:31 UTC
Updated at2021-07-15 17:40:43 UTC
NP-MRD IDNP0023062
Secondary Accession NumbersNone
Natural Product Identification
Common NameBE-29602
Provided ByNPAtlasNPAtlas Logo
Description BE-29602 is found in Coprinopsis atramentaria, Coprinus and Fusarium sp. F29602 (No. FERM P-12503). BE-29602 was first documented in 1996 (PMID: 8609074). Based on a literature review very few articles have been published on (1S,3'R,4'R,5'R,6'R)-5'-{[(2S,3R,4S,5R,6R)-6-{[(2E,4Z)-deca-2,4-dienoyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023062 (BE-29602)


  Mrv1652307042108133D          

123126  0  0  0  0            999 V2000
   10.9637    5.4721    3.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3458    5.0641    2.7442 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1913    4.2146    0.3473 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7198    4.3854    0.0616 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4802    4.6229   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745    3.8992   -2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    2.6960   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6696    0.7847   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7497   -1.6983    0.2092 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8257   -2.7391    0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0023062 (BE-29602)

     RDKit          3D

123126  0  0  0  0  0  0  0  0999 V2000
   10.9637    5.4721    3.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3458    5.0641    2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    4.0075    1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1913    4.2146    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7198    4.3854    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4802    4.6229   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745    3.8992   -2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    2.6960   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3720    1.9805   -2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6696    0.7847   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908    0.2415   -3.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0023062 (BE-29602)


  Mrv1652307042108133D          

123126  0  0  0  0            999 V2000
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  -13.4391    3.6197   -0.9708 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.8337    4.0563   -0.6231 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.8013    5.3593    0.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.2189    5.8005    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -1.6278    1.4506 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7856   -1.8052    2.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -0.2423    1.4869 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5827   -0.2997    1.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220    0.4032    0.1351 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0979    1.4083    0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6580    6.4495    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851    4.6931    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9280    5.7029    4.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9508    6.0047    2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8337    4.7038    3.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2184    2.9997    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7253    3.8429    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7917    5.0108   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4924    3.2807   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1150    3.5424    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3071    5.2726    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9734    5.5308   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6963    4.2255   -3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1673    2.3660   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3503    2.3958   -3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052   -1.6298   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014   -1.5821   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -0.0489   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -0.7795    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -1.3026    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -3.9619    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -1.7262    2.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414   -1.8337    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7451   -7.2130    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -6.1300    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -9.0520    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826  -10.4630   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8117    0.2829    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023062

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1[H])C([H])([H])O[C@]21O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H62O16/c1-3-5-7-9-11-13-16-20-30(47)21-17-15-19-23-36(51)59-42-41(33(26-46)61-45(43(42)55)37-29(27-57-45)24-31(48)25-32(37)49)60-44-40(54)39(53)38(52)34(58-44)28-56-35(50)22-18-14-12-10-8-6-4-2/h11-20,22-25,30,33-34,38-44,46-49,52-55H,3-10,21,26-28H2,1-2H3/b13-11+,14-12-,17-15+,20-16+,22-18+,23-19+/t30-,33+,34+,38-,39-,40+,41+,42-,43+,44-,45-/m0/s1

> <INCHI_KEY>
WHBQKCNBNMZYEO-PLWKMCCUSA-N

> <FORMULA>
C45H62O16

> <MOLECULAR_WEIGHT>
858.975

> <EXACT_MASS>
858.403785916

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
94.99608969429812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3'R,4'R,5'R,6'R)-5'-{[(2S,3R,4S,5R,6R)-6-{[(2E,4Z)-deca-2,4-dienoyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,7R,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
6.001140152333329

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.232253363944306

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.557494781621221

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5775949205512458

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
228.06980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3'R,4'R,5'R,6'R)-5'-{[(2S,3R,4S,5R,6R)-6-{[(2E,4Z)-deca-2,4-dienoyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,7R,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023062 (BE-29602)

     RDKit          3D

123126  0  0  0  0  0  0  0  0999 V2000
   10.9637    5.4721    3.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3458    5.0641    2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    4.0075    1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1913    4.2146    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7198    4.3854    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4802    4.6229   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745    3.8992   -2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    2.6960   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3720    1.9805   -2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6696    0.7847   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908    0.2415   -3.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136    0.1202   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087   -1.0771   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706   -0.6142   -0.9744 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4339   -1.6169   -0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -1.6983    0.2092 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8257   -2.7391    0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -2.3742    0.4856 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7465   -3.2353    1.3905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0660   -2.4246    2.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -3.2791    3.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902   -4.0467    0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -4.7163   -0.3086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5561   -5.3565    0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -6.4423    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -6.9574   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988   -8.2053   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395   -8.4251   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908   -9.6889   -1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -7.3159   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -6.0493   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -4.9700   -2.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -5.8497   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -3.7574   -1.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2052   -4.0460   -1.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0023062 (BE-29602)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      10.964   5.472   3.043  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.346   5.064   2.744  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.600   4.008   1.741  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.191   4.215   0.347  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.720   4.385   0.062  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.480   4.623  -1.379  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.774   3.899  -2.186  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.096   2.696  -1.746  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.372   1.980  -2.585  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.670   0.785  -2.248  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.991   0.242  -3.200  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.614   0.120  -1.041  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.809  -1.077  -0.907  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.371  -0.614  -0.974  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.434  -1.617  -0.965  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.750  -1.698   0.209  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.826  -2.739   0.233  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.539  -2.374   0.486  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.747  -3.235   1.391  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.066  -2.425   2.414  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.697  -3.279   3.312  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.190  -4.047   0.744  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.430  -4.716  -0.309  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.556  -5.356   0.225  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.009  -6.442   0.883  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.023  -6.957  -0.110  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.499  -8.205  -0.344  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.440  -8.425  -1.319  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.991  -9.689  -1.584  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.828  -7.316  -2.050  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.308  -6.049  -1.823  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.714  -4.970  -2.561  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.359  -5.850  -0.834  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.843  -3.757  -1.410  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.205  -4.046  -1.692  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.817  -2.361  -0.899  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.434  -1.761  -0.758  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.724  -0.535  -1.331  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.145   0.063  -2.004  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.028   0.082  -1.163  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.028  -0.456  -0.491  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.335   0.236  -0.356  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.317  -0.335   0.319  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.658   0.250   0.527  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.774  -0.584  -0.044  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.774  -1.866   0.540  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.067   0.095   0.275  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.438   1.246  -0.204  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.720   1.811   0.175  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.201   2.966  -0.245  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.543   3.445   0.216  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.439   3.620  -0.971  0.00  0.00           C+0
HETATM   53  C   UNK     0     -14.834   4.056  -0.623  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.801   5.359   0.105  0.00  0.00           C+0
HETATM   55  C   UNK     0     -16.219   5.801   0.464  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.614  -1.628   1.451  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.786  -1.805   2.579  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.224  -0.242   1.487  0.00  0.00           C+0
HETATM   59  O   UNK     0       6.583  -0.300   1.853  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.122   0.403   0.135  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.098   1.408   0.059  0.00  0.00           O+0
HETATM   62  H   UNK     0      10.658   6.449   2.604  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.185   4.693   2.938  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.928   5.703   4.165  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.951   6.005   2.524  0.00  0.00           H+0
HETATM   66  H   UNK     0      12.834   4.704   3.705  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.218   3.000   2.070  0.00  0.00           H+0
HETATM   68  H   UNK     0      13.725   3.843   1.735  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.792   5.011  -0.184  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.492   3.281  -0.225  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.115   3.542   0.413  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.307   5.273   0.653  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.973   5.531  -1.777  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.696   4.226  -3.249  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.167   2.366  -0.741  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.350   2.396  -3.619  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.005  -1.630  -1.849  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.101  -1.582  -0.003  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.230  -0.049  -1.912  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.095  -0.780   0.315  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.427  -1.303   0.779  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.395  -3.962   1.963  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.654  -1.726   2.893  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.841  -1.834   1.929  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.212  -4.138   3.292  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.745  -7.213   1.163  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.386  -6.130   1.769  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.164  -9.052   0.260  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.683 -10.463  -1.033  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.570  -7.462  -2.821  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.399  -4.977  -3.307  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.299  -3.902  -2.356  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.418  -3.804  -2.640  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.492  -1.735  -1.564  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.213   1.042  -1.604  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.881  -1.419  -0.035  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.505   1.204  -0.796  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.093  -1.324   0.749  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.691   1.304   0.202  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.812   0.283   1.634  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.615  -0.716  -1.128  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.887  -2.576  -0.143  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.751  -0.419   0.969  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.760   1.763  -0.888  0.00  0.00           H+0
HETATM  105  H   UNK     0     -11.348   1.244   0.866  0.00  0.00           H+0
HETATM  106  H   UNK     0     -10.640   3.560  -0.911  0.00  0.00           H+0
HETATM  107  H   UNK     0     -12.432   4.396   0.778  0.00  0.00           H+0
HETATM  108  H   UNK     0     -12.938   2.708   0.926  0.00  0.00           H+0
HETATM  109  H   UNK     0     -13.463   2.681  -1.596  0.00  0.00           H+0
HETATM  110  H   UNK     0     -13.018   4.396  -1.648  0.00  0.00           H+0
HETATM  111  H   UNK     0     -15.373   3.293  -0.024  0.00  0.00           H+0
HETATM  112  H   UNK     0     -15.373   4.195  -1.595  0.00  0.00           H+0
HETATM  113  H   UNK     0     -14.288   5.192   1.073  0.00  0.00           H+0
HETATM  114  H   UNK     0     -14.343   6.177  -0.445  0.00  0.00           H+0
HETATM  115  H   UNK     0     -16.177   6.328   1.434  0.00  0.00           H+0
HETATM  116  H   UNK     0     -16.906   4.942   0.548  0.00  0.00           H+0
HETATM  117  H   UNK     0     -16.602   6.452  -0.329  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.405  -2.362   1.518  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.203  -0.995   2.635  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.739   0.388   2.272  0.00  0.00           H+0
HETATM  121  H   UNK     0       6.784   0.230   2.666  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.131   0.876   0.038  0.00  0.00           H+0
HETATM  123  H   UNK     0       6.755   1.304   0.806  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3   65   66                                             
CONECT    3    2    4   67   68                                             
CONECT    4    3    5   69   70                                             
CONECT    5    4    6   71   72                                             
CONECT    6    5    7   73                                                  
CONECT    7    6    8   74                                                  
CONECT    8    7    9   75                                                  
CONECT    9    8   10   76                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   77   78                                             
CONECT   14   13   15   60   79                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   56   80                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   36   81                                             
CONECT   19   18   20   22   82                                             
CONECT   20   19   21   83   84                                             
CONECT   21   20   85                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   34   33                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   86   87                                             
CONECT   26   25   27   33                                                  
CONECT   27   26   28   88                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   89                                                       
CONECT   30   28   31   90                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   91                                                       
CONECT   33   31   23   26                                                  
CONECT   34   23   35   36   92                                             
CONECT   35   34   93                                                       
CONECT   36   34   37   18   94                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   95                                                  
CONECT   41   40   42   96                                                  
CONECT   42   41   43   97                                                  
CONECT   43   42   44   98                                                  
CONECT   44   43   45   99  100                                             
CONECT   45   44   46   47  101                                             
CONECT   46   45  102                                                       
CONECT   47   45   48  103                                                  
CONECT   48   47   49  104                                                  
CONECT   49   48   50  105                                                  
CONECT   50   49   51  106                                                  
CONECT   51   50   52  107  108                                             
CONECT   52   51   53  109  110                                             
CONECT   53   52   54  111  112                                             
CONECT   54   53   55  113  114                                             
CONECT   55   54  115  116  117                                             
CONECT   56   16   57   58  118                                             
CONECT   57   56  119                                                       
CONECT   58   56   59   60  120                                             
CONECT   59   58  121                                                       
CONECT   60   58   61   14  122                                             
CONECT   61   60  123                                                       
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   16                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   27                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   32                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
CONECT  107   51                                                            
CONECT  108   51                                                            
CONECT  109   52                                                            
CONECT  110   52                                                            
CONECT  111   53                                                            
CONECT  112   53                                                            
CONECT  113   54                                                            
CONECT  114   54                                                            
CONECT  115   55                                                            
CONECT  116   55                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   59                                                            
CONECT  122   60                                                            
CONECT  123   61                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  252    0
END
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3D PDB for NP0023062 (BE-29602)

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SMILES for NP0023062 (BE-29602)
[H]OC1=C([H])C(O[H])=C2C(=C1[H])C([H])([H])O[C@]21O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H]
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INCHI for NP0023062 (BE-29602)
InChI=1S/C45H62O16/c1-3-5-7-9-11-13-16-20-30(47)21-17-15-19-23-36(51)59-42-41(33(26-46)61-45(43(42)55)37-29(27-57-45)24-31(48)25-32(37)49)60-44-40(54)39(53)38(52)34(58-44)28-56-35(50)22-18-14-12-10-8-6-4-2/h11-20,22-25,30,33-34,38-44,46-49,52-55H,3-10,21,26-28H2,1-2H3/b13-11+,14-12-,17-15+,20-16+,22-18+,23-19+/t30-,33+,34+,38-,39-,40+,41+,42-,43+,44-,45-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(1S,3'r,4'r,5'r,6'r)-5'-{[(2S,3R,4S,5R,6R)-6-{[(2E,4Z)-deca-2,4-dienoyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoic acidGenerator
Chemical FormulaC45H62O16
Average Mass858.9750 Da
Monoisotopic Mass858.40379 Da
IUPAC Name(1S,3'R,4'R,5'R,6'R)-5'-{[(2S,3R,4S,5R,6R)-6-{[(2E,4Z)-deca-2,4-dienoyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,7R,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
Traditional Name(1S,3'R,4'R,5'R,6'R)-5'-{[(2S,3R,4S,5R,6R)-6-{[(2E,4Z)-deca-2,4-dienoyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3',5,7-trihydroxy-6'-(hydroxymethyl)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,7R,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
CAS Registry NumberNot Available
SMILES
CCCCC\C=C\C=C\C(O)C\C=C\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCC3=CC(O)=CC(O)=C23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\C=C\C=C/CCCCC)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C45H62O16/c1-3-5-7-9-11-13-16-20-30(47)21-17-15-19-23-36(51)59-42-41(33(26-46)61-45(43(42)55)37-29(27-57-45)24-31(48)25-32(37)49)60-44-40(54)39(53)38(52)34(58-44)28-56-35(50)22-18-14-12-10-8-6-4-2/h11-20,22-25,30,33-34,38-44,46-49,52-55H,3-10,21,26-28H2,1-2H3/b13-11+,14-12-,17-15+,20-16+,22-18+,23-19+/t30?,33-,34-,38+,39+,40-,41-,42+,43-,44+,45+/m1/s1
InChI KeyWHBQKCNBNMZYEO-PLWKMCCUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coprinopsis atramentariaLOTUS Database
CoprinusNPAtlas
Fusarium sp. F29602 (No. FERM P-12503)Fungi
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
logP5.35ALOGPS
logP6ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)8.56ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area251.36 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity228.07 m³·mol⁻¹ChemAxon
Polarizability95 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA018105  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8852405  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10677057  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Okada H, Nagashima M, Suzuki H, Nakajima S, Kojiri K, Suda H: BE-29602, a new member of the Papulacandin family. J Antibiot (Tokyo). 1996 Jan;49(1):103-6. doi: 10.7164/antibiotics.49.103. [PubMed:8609074  ]