NP-MRD: Showing NP-Card for F-10748 C1 (NP0004367)

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Record Information

Version

2.0

Created at

2020-12-09 01:51:08 UTC

Updated at

2021-07-15 16:48:59 UTC

NP-MRD ID

NP0004367

Secondary Accession Numbers

None

Natural Product Identification

Common Name

F-10748 C1

Provided By

NPAtlas

Description

F-10748 C1 is found in Unknown-fungus sANK 18496. Based on a literature review very few articles have been published on 3',5,7-trihydroxy-6'-(hydroxymethyl)-5'-({3,4,5-trihydroxy-6-[(pentanoyloxy)methyl]oxan-2-yl}oxy)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117523D          

120123  0  0  0  0            999 V2000
  -10.4274    3.2891    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5276    3.9738   -0.1387 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3809    5.4499    0.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0010    5.7733    0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9628    5.1700   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7770    5.7433   -1.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2791    4.0349    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    3.4374   -0.7562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7552    2.1862   -0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0178    1.4786   -0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142    0.1520   -0.9515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3477   -0.4543   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -1.7175   -0.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1300   -2.5524    0.8983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0854   -2.0274    1.8799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4024   -2.1921    1.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   -3.8960    0.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -4.2769   -0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0573   -4.2306   -1.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049   -5.1459   -1.3834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3377   -6.2923   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786   -7.6165   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855   -8.4850   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -9.8622   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -7.9716    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -6.5982    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -6.1133    0.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -5.7175   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -3.4413   -0.2634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3139   -3.9210   -1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -1.9401   -0.6766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5101   -1.0852   -0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.8421   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -1.6823   -1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    0.1296   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    0.4495   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    0.7881   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640    1.8586    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    2.2077    0.0323 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0361    2.2337    1.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2739    1.0806    1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683    3.2029    1.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5538    4.6301    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1523    3.0965    0.0563 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0585    1.9489   -0.1197 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0142    1.7117    1.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9429    0.5912    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2646    0.8133    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2848   -0.2219    0.4609 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1764   -0.3516    1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0875    0.2150   -0.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1601   -0.7716   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5950   -0.2608   -0.9946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9878    0.1065   -2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042    0.4171   -0.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6360    0.9342   -0.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8508    1.5334    0.6571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4851    1.1380    1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4446    2.1760    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3207    3.5812    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4987    3.5728    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5466    3.7886   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7421    3.6170   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3823    5.9449   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1798    5.9216    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9095    5.4701    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8877    6.8846    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552    3.2710   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    4.1706   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495    2.6029    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7771   -0.3410   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814   -2.0912   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -2.5322    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916   -0.9693    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -2.5636    2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694   -2.9858    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955   -5.4141   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8955   -4.7776   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4672   -8.0062   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833  -10.1854   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -8.6084    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -6.7616    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -3.4828    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -4.2264   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300   -2.0652   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    0.9077    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.6369   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    0.2478   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    2.4147    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669    3.2629   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    1.6096   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    2.8022    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    0.2599    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581    3.2510    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    4.6967    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306    5.3684    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    4.8558   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6486    3.2597   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386    4.0235    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910    1.0006   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470    2.2077   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4331    1.3972    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    2.6041    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6098   -0.3994    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246    1.8031    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8077   -1.1982    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0982   -1.3541    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2190   -0.1002    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9272    0.4257    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5272    1.2173   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3177    0.3329   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4156   -1.3882   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8282   -1.4885   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587   -0.2033   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7339   -1.3618   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031   -0.5409   -2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9720   -0.2899    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4516    1.6660   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6373    2.3097    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3213    0.9391    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
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 57  9  1  0  0  0  0
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 28 21  1  0  0  0  0
  1 59  1  0  0  0  0
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  1 61  1  0  0  0  0
  2 62  1  0  0  0  0
  2 63  1  0  0  0  0
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  4 66  1  0  0  0  0
  4 67  1  0  0  0  0
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  8 69  1  0  0  0  0
  9 70  1  1  0  0  0
 11 71  1  6  0  0  0
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 57119  1  1  0  0  0
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M  END

     RDKit          3D

120123  0  0  0  0  0  0  0  0999 V2000
  -10.4274    3.2891    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5276    3.9738   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3809    5.4499    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0010    5.7733    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9628    5.1700   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7770    5.7433   -1.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2791    4.0349    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    3.4374   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    2.1862   -0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0178    1.4786   -0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142    0.1520   -0.9515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3477   -0.4543   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -1.7175   -0.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1300   -2.5524    0.8983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0854   -2.0274    1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024   -2.1921    1.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   -3.8960    0.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117523D          

120123  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0004367

> <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])([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])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O16/c1-5-7-17-32(47)53-23-31-35(49)36(50)37(51)41(55-31)57-38-30(21-43)58-42(34-26(22-54-42)19-27(44)20-29(34)46)40(52)39(38)56-33(48)18-13-9-12-16-28(45)25(4)15-11-8-10-14-24(3)6-2/h9-10,12-14,18-20,24-25,28,30-31,35-41,43-46,49-52H,5-8,11,15-17,21-23H2,1-4H3/b12-9+,14-10+,18-13+/t24-,25-,28-,30-,31+,35+,36-,37-,38-,39-,40+,41+,42-/m1/s1

> <INCHI_KEY>
NEVZJOGRXRMXIL-QITUDGKSSA-N

> <FORMULA>
C42H62O16

> <MOLECULAR_WEIGHT>
822.942

> <EXACT_MASS>
822.403785916

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
90.46295086463859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3'S,4'S,5'R,6'R)-3',5,7-trihydroxy-6'-(hydroxymethyl)-5'-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(pentanoyloxy)methyl]oxan-2-yl]oxy}-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2Z,4E,8R,12E,14R)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.767067780333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.232253389179332

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.557494782246952

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0229721835107513

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
210.91250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3'S,4'S,5'R,6'R)-3',5,7-trihydroxy-6'-(hydroxymethyl)-5'-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(pentanoyloxy)methyl]oxan-2-yl]oxy}-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2Z,4E,8R,12E,14R)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

120123  0  0  0  0  0  0  0  0999 V2000
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   -9.0010    5.7733    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9628    5.1700   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7552    2.1862   -0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.1142    0.1520   -0.9515 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8764   -1.7175   -0.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1300   -2.5524    0.8983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0854   -2.0274    1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6855   -8.4850   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -9.8622   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -7.9716    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -6.5982    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -6.1133    0.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -5.7175   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -3.4413   -0.2634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3139   -3.9210   -1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -1.9401   -0.6766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5101   -1.0852   -0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.8421   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -1.6823   -1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    0.1296   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    0.4495   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    0.7881   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640    1.8586    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    2.2077    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    2.2337    1.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2739    1.0806    1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683    3.2029    1.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5538    4.6301    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1523    3.0965    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    1.9489   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0142    1.7117    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9429    0.5912    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2646    0.8133    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2848   -0.2219    0.4609 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1764   -0.3516    1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.427   3.289   1.182  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.528   3.974  -0.139  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.381   5.450   0.015  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.001   5.773   0.626  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.963   5.170  -0.285  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.777   5.743  -1.375  0.00  0.00           O+0
HETATM    7  O   UNK     0      -7.279   4.035   0.085  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.328   3.437  -0.756  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.755   2.186  -0.092  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.018   1.479  -0.993  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.114   0.152  -0.952  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.348  -0.454  -0.002  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.876  -1.718  -0.309  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.130  -2.552   0.898  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.085  -2.027   1.880  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.402  -2.192   1.560  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.370  -3.896   0.598  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.380  -4.277  -0.346  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.057  -4.231  -1.572  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.105  -5.146  -1.383  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.338  -6.292  -0.813  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.579  -7.617  -0.863  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.686  -8.485  -0.289  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.921  -9.862  -0.330  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.545  -7.972   0.328  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.313  -6.598   0.367  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.168  -6.113   0.986  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.197  -5.718  -0.195  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.177  -3.441  -0.263  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.314  -3.921  -1.289  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.460  -1.940  -0.677  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.510  -1.085  -0.240  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.215  -0.842  -0.657  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.099  -1.682  -1.580  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.659   0.130  -0.192  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.849   0.450  -0.292  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.191   0.788  -0.422  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.764   1.859   0.199  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.154   2.208   0.032  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.036   2.234   1.216  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.274   1.081   1.879  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.168   3.203   1.127  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.554   4.630   0.987  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.152   3.096   0.056  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.059   1.949  -0.120  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.014   1.712   1.039  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.943   0.591   0.746  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.265   0.813   0.740  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.285  -0.222   0.461  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.176  -0.352   1.681  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.088   0.215  -0.749  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.160  -0.772  -1.107  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.595  -0.261  -0.995  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.988   0.107  -2.313  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.504   0.417  -0.075  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.636   0.934  -0.747  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.851   1.533   0.657  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.485   1.138   1.963  0.00  0.00           O+0
HETATM   59  H   UNK     0     -10.445   2.176   0.991  0.00  0.00           H+0
HETATM   60  H   UNK     0     -11.321   3.581   1.789  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.499   3.573   1.700  0.00  0.00           H+0
HETATM   62  H   UNK     0     -11.547   3.789  -0.582  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.742   3.617  -0.864  0.00  0.00           H+0
HETATM   64  H   UNK     0     -10.382   5.945  -0.957  0.00  0.00           H+0
HETATM   65  H   UNK     0     -11.180   5.922   0.643  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.909   5.470   1.673  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.888   6.885   0.548  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.755   3.271  -1.752  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.496   4.171  -0.914  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.050   2.603   0.692  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.777  -0.341  -1.941  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.481  -2.091  -1.178  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.111  -2.532   1.467  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.792  -0.969   2.141  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.850  -2.564   2.869  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.469  -2.986   0.943  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.495  -5.414  -2.376  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.896  -4.778  -0.702  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.467  -8.006  -1.336  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.783 -10.185  -0.790  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.821  -8.608   0.786  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.524  -6.762   1.399  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.548  -3.483   0.629  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.892  -4.226  -2.060  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.330  -2.065  -1.794  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.179   0.908   0.546  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.041  -0.637  -1.180  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.970   0.248  -1.014  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.071   2.415   0.816  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.167   3.263  -0.391  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.594   1.610  -0.820  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.338   2.802   2.006  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.236   0.260   1.357  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.658   3.251   2.123  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.674   4.697   1.614  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.331   5.368   1.339  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.404   4.856  -0.089  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.649   3.260  -0.958  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.839   4.024   0.167  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.591   1.001  -0.414  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.747   2.208  -0.988  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.433   1.397   1.923  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.628   2.604   1.274  0.00  0.00           H+0
HETATM  104  H   UNK     0      10.610  -0.399   0.531  0.00  0.00           H+0
HETATM  105  H   UNK     0      12.625   1.803   0.967  0.00  0.00           H+0
HETATM  106  H   UNK     0      12.808  -1.198   0.220  0.00  0.00           H+0
HETATM  107  H   UNK     0      14.098  -1.354   2.152  0.00  0.00           H+0
HETATM  108  H   UNK     0      15.219  -0.100   1.347  0.00  0.00           H+0
HETATM  109  H   UNK     0      13.927   0.426   2.445  0.00  0.00           H+0
HETATM  110  H   UNK     0      14.527   1.217  -0.581  0.00  0.00           H+0
HETATM  111  H   UNK     0      13.318   0.333  -1.564  0.00  0.00           H+0
HETATM  112  H   UNK     0      15.416  -1.388  -0.205  0.00  0.00           H+0
HETATM  113  H   UNK     0      14.828  -1.488  -1.873  0.00  0.00           H+0
HETATM  114  H   UNK     0      16.059  -0.203  -1.415  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.734  -1.362  -0.992  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.503  -0.541  -2.920  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.972  -0.290   0.670  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.452   1.666  -1.352  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.637   2.310   0.855  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.321   0.939   2.442  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4   64   65                                             
CONECT    4    3    5   66   67                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   68   69                                             
CONECT    9    8   10   57   70                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   53   71                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   31   72                                             
CONECT   14   13   15   17   73                                             
CONECT   15   14   16   74   75                                             
CONECT   16   15   76                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   29   28                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   77   78                                             
CONECT   21   20   22   28                                                  
CONECT   22   21   23   79                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   80                                                       
CONECT   25   23   26   81                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   82                                                       
CONECT   28   26   18   21                                                  
CONECT   29   18   30   31   83                                             
CONECT   30   29   84                                                       
CONECT   31   29   32   13   85                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   86                                                  
CONECT   36   35   37   87                                                  
CONECT   37   36   38   88                                                  
CONECT   38   37   39   89                                                  
CONECT   39   38   40   90   91                                             
CONECT   40   39   41   42   92                                             
CONECT   41   40   93                                                       
CONECT   42   40   43   44   94                                             
CONECT   43   42   95   96   97                                             
CONECT   44   42   45   98   99                                             
CONECT   45   44   46  100  101                                             
CONECT   46   45   47  102  103                                             
CONECT   47   46   48  104                                                  
CONECT   48   47   49  105                                                  
CONECT   49   48   50   51  106                                             
CONECT   50   49  107  108  109                                             
CONECT   51   49   52  110  111                                             
CONECT   52   51  112  113  114                                             
CONECT   53   11   54   55  115                                             
CONECT   54   53  116                                                       
CONECT   55   53   56   57  117                                             
CONECT   56   55  118                                                       
CONECT   57   55   58    9  119                                             
CONECT   58   57  120                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   11                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   22                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   27                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   50                                                            
CONECT  109   50                                                            
CONECT  110   51                                                            
CONECT  111   51                                                            
CONECT  112   52                                                            
CONECT  113   52                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  246    0
END

RDKit          3D

120123  0  0  0  0  0  0  0  0999 V2000
  -10.4274    3.2891    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5276    3.9738   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3809    5.4499    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0010    5.7733    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9628    5.1700   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7770    5.7433   -1.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2791    4.0349    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    3.4374   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    2.1862   -0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0178    1.4786   -0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142    0.1520   -0.9515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3477   -0.4543   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -1.7175   -0.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1300   -2.5524    0.8983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0854   -2.0274    1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024   -2.1921    1.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   -3.8960    0.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -4.2769   -0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0573   -4.2306   -1.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049   -5.1459   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -6.2923   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786   -7.6165   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855   -8.4850   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -9.8622   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -7.9716    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -6.5982    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -6.1133    0.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -5.7175   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -3.4413   -0.2634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3139   -3.9210   -1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -1.9401   -0.6766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5101   -1.0852   -0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.8421   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -1.6823   -1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    0.1296   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    0.4495   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    0.7881   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640    1.8586    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1540    2.2077    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    2.2337    1.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2739    1.0806    1.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683    3.2029    1.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5538    4.6301    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1523    3.0965    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    1.9489   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0142    1.7117    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9429    0.5912    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2646    0.8133    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2848   -0.2219    0.4609 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1764   -0.3516    1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0875    0.2150   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1601   -0.7716   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5950   -0.2608   -0.9946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9878    0.1065   -2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042    0.4171   -0.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6360    0.9342   -0.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8508    1.5334    0.6571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4851    1.1380    1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4446    2.1760    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3207    3.5812    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4987    3.5728    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5466    3.7886   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7421    3.6170   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3823    5.9449   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1798    5.9216    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9095    5.4701    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8877    6.8846    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552    3.2710   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    4.1706   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495    2.6029    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7771   -0.3410   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814   -2.0912   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -2.5322    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916   -0.9693    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -2.5636    2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694   -2.9858    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955   -5.4141   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8955   -4.7776   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4672   -8.0062   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833  -10.1854   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -8.6084    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -6.7616    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -3.4828    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -4.2264   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300   -2.0652   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    0.9077    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.6369   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    0.2478   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    2.4147    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669    3.2629   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    1.6096   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    2.8022    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361    0.2599    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581    3.2510    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    4.6967    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306    5.3684    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    4.8558   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6486    3.2597   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386    4.0235    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910    1.0006   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470    2.2077   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4331    1.3972    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4156   -1.3882   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8282   -1.4885   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
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 18 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  1  0
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 33 35  1  0
 35 36  2  0
 36 37  1  0
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 58120  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3',5,7-Trihydroxy-6'-(hydroxymethyl)-5'-({3,4,5-trihydroxy-6-[(pentanoyloxy)methyl]oxan-2-yl}oxy)-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid	Generator

Chemical Formula

C₄₂H₆₂O₁₆

Average Mass

822.9420 Da

Monoisotopic Mass

822.40379 Da

IUPAC Name

(1R,3'S,4'S,5'R,6'R)-3',5,7-trihydroxy-6'-(hydroxymethyl)-5'-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(pentanoyloxy)methyl]oxan-2-yl]oxy}-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2Z,4E,8R,12E,14R)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC(=O)OCC1OC(OC2C(CO)OC3(OCC4=CC(O)=CC(O)=C34)C(O)C2OC(=O)\C=C\C=C\CC(O)C(C)CCC\C=C\C(C)CC)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H62O16/c1-5-7-17-32(47)53-23-31-35(49)36(50)37(51)41(55-31)57-38-30(21-43)58-42(34-26(22-54-42)19-27(44)20-29(34)46)40(52)39(38)56-33(48)18-13-9-12-16-28(45)25(4)15-11-8-10-14-24(3)6-2/h9-10,12-14,18-20,24-25,28,30-31,35-41,43-46,49-52H,5-8,11,15-17,21-23H2,1-4H3/b12-9+,14-10+,18-13+

InChI Key

NEVZJOGRXRMXIL-QITUDGKSSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Unknown-fungus sANK 18496	NPAtlas	12374387

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	3.92	ALOGPS
logP	4.77	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	210.91 m³·mol⁻¹	ChemAxon
Polarizability	90.46 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA019040

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8138144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9962541

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for F-10748 C1 (NP0004367)

MOL for NP0004367 (F-10748 C1)

3D MOL for NP0004367 (F-10748 C1)

3D SDF for NP0004367 (F-10748 C1)

3D-SDF for NP0004367 (F-10748 C1)

PDB for NP0004367 (F-10748 C1)

3D PDB for NP0004367 (F-10748 C1)

SMILES for NP0004367 (F-10748 C1)

INCHI for NP0004367 (F-10748 C1)

Structure for NP0004367 (F-10748 C1)

3D Structure for NP0004367 (F-10748 C1)