NP-MRD: Showing NP-Card for F-10748 A2 (NP0004364)

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Record Information

Version

2.0

Created at

2020-12-09 01:51:02 UTC

Updated at

2021-07-15 16:48:59 UTC

NP-MRD ID

NP0004364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

F-10748 A2

Provided By

NPAtlas

Description

F-10748 A2 is found in Unknown-fungus sp. 18496. Based on a literature review very few articles have been published on 2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl (12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117523D          

108110  0  0  0  0            999 V2000
   11.3961    0.5437   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5885   -0.5457   -0.4616 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7304    0.1062    0.5813 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7730    1.0693   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209   -0.8572    1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579   -2.1517    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   -3.1622    2.1208 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4601   -2.4928    3.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3082   -1.8084    2.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4667   -1.0051    3.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2659    0.0640    4.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358   -0.3033    2.6429 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8147    0.4723    1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -1.2674    2.2889 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1562   -0.8219    1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    0.3469    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    0.6183    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    1.7064   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9004    3.0025   -1.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    1.0761   -1.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    1.3097   -2.0775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6157    0.1355   -2.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6637   -0.6223   -3.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    0.4736   -3.5908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4900   -0.7477   -4.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602   -1.1095   -5.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526   -0.4383   -6.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538   -2.2059   -5.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819   -2.9537   -5.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5716   -4.0611   -5.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9861   -2.5577   -3.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077   -1.4615   -3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6695   -1.0337   -1.7921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5027   -1.9774   -1.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238    1.3537   -2.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    2.4514   -2.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0396    3.5212   -1.9968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3158    4.5999   -1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    2.1203   -1.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4817    1.3878   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937    1.8860    1.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7000    1.0392    1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4443   -0.0515    2.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6326   -0.9307    3.2220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4691   -1.3972    2.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    0.3335    3.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7081   -0.1112    4.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412    1.8706    3.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8735    2.3851    3.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066    2.2037    1.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6434    1.4578    0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    1.3641   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2457    0.8609   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8170    0.0578   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733   -1.0263   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3011   -1.2548   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8647    1.2190    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532    2.0666   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    0.6621   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713   -0.4736    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6379   -2.5561    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187   -3.8778    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628   -3.7482    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0368   -1.8367    3.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369   -3.3193    3.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780   -2.7081    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -1.2227    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -1.7071    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5624    0.6361    4.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6425    0.7624    3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519   -0.3348    4.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    0.4671    3.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805   -0.0152    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -1.7741    3.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295   -2.1354    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -1.5476    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    1.1154    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.1734    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    2.5064   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    2.1009   -2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396   -0.5539   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   -0.1500   -3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    0.9938   -4.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -0.7416   -7.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521   -2.4786   -6.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0786   -4.9665   -5.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390   -3.1557   -3.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3892   -0.1481   -2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9321   -0.6118   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3891   -1.5818   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    2.9405   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    3.2218   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4851    3.8914   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    4.7072   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010    3.1039   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    2.8521    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.6461    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -0.3990    4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -1.8406    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7863    2.2389    3.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5570    1.6499    1.1241 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
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  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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 30 32  1  0  0  0  0
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M  END

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
   11.3961    0.5437   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5885   -0.5457   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304    0.1062    0.5813 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7730    1.0693   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209   -0.8572    1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4601   -2.4928    3.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6157    0.1355   -2.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117523D          

108110  0  0  0  0            999 V2000
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  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
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 52108  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C(=C1[H])C([H])([H])O[H])[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])O[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/C37H56O15/c1-4-20(2)11-7-5-8-12-21(3)24(42)13-9-6-10-14-28(44)51-36-33(48)35(29-22(17-38)15-23(41)16-25(29)43)49-27(19-40)34(36)52-37-32(47)31(46)30(45)26(18-39)50-37/h6-7,9-11,14-16,20-21,24,26-27,30-43,45-48H,4-5,8,12-13,17-19H2,1-3H3/b9-6+,11-7+,14-10+/t20-,21-,24+,26+,27+,30-,31+,32+,33-,34-,35-,36+,37+/m1/s1

> <INCHI_KEY>
LMHWQKUFQSKBRW-RGPXPUMBSA-N

> <FORMULA>
C37H56O15

> <MOLECULAR_WEIGHT>
740.84

> <EXACT_MASS>
740.361921103

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
79.11543168212091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl (2E,4E,7S,8R,12E,14R)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
1.7642496623333321

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.335609142540129

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.793819345517457

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9795055826960626

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
189.97490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6S)-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl (2E,4E,7S,8R,12E,14R)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
   11.3961    0.5437   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5885   -0.5457   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304    0.1062    0.5813 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7730    1.0693   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209   -0.8572    1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579   -2.1517    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   -3.1622    2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4601   -2.4928    3.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082   -1.8084    2.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -1.0051    3.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2659    0.0640    4.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358   -0.3033    2.6429 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8147    0.4723    1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -1.2674    2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -0.8219    1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    0.3469    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    0.6183    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    1.7064   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    1.9614   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6157    0.1355   -2.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6637   -0.6223   -3.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4900   -0.7477   -4.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5526   -0.4383   -6.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3077   -1.4615   -3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0396    3.5212   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158    4.5999   -1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    2.1203   -1.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4817    1.3878   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937    1.8860    1.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7000    1.0392    1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4443   -0.0515    2.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6326   -0.9307    3.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -1.3972    2.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    0.3335    3.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7081   -0.1112    4.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412    1.8706    3.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8735    2.3851    3.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066    2.2037    1.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6434    1.4578    0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    1.3641   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2457    0.8609   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8170    0.0578   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733   -1.0263   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3011   -1.2548   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3841    0.7556    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647    1.2190    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532    2.0666   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    0.6621   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713   -0.4736    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6379   -2.5561    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187   -3.8778    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628   -3.7482    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0368   -1.8367    3.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369   -3.3193    3.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780   -2.7081    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -1.2227    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -1.7071    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5624    0.6361    4.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9321   -0.6118   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4862    2.9405   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4851    3.8914   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    4.7072   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7306    2.8521    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.6461    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -0.3990    4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -1.8406    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -1.8980    3.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6129    0.0170    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611   -0.7527    4.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863    2.2389    3.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4324    2.7639    2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816    3.2597    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5570    1.6499    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 25 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 40 22  1  0
 51 42  1  0
 33 26  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  1
  4 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  1
 11 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  1
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 16 79  1  0
 17 80  1  0
 18 81  1  0
 22 82  1  6
 23 83  1  1
 24 84  1  0
 25 85  1  6
 28 86  1  0
 29 87  1  0
 31 88  1  0
 32 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 37 93  1  6
 38 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  1
 42 98  1  6
 44 99  1  6
 45100  1  0
 45101  1  0
 46102  1  0
 47103  1  6
 48104  1  0
 49105  1  1
 50106  1  0
 51107  1  1
 52108  1  0
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      11.396   0.544  -1.194  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.588  -0.546  -0.462  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.730   0.106   0.581  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.773   1.069  -0.081  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.021  -0.857   1.446  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.058  -2.152   1.266  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.348  -3.162   2.121  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.460  -2.493   3.155  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.308  -1.808   2.460  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.467  -1.005   3.414  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.266   0.064   4.099  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.336  -0.303   2.643  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.815   0.472   1.637  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.302  -1.267   2.289  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.156  -0.822   1.487  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.965   0.347   0.933  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.761   0.618   0.168  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.466   1.706  -0.481  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.759   1.961  -1.246  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.900   3.002  -1.910  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.840   1.076  -1.290  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.971   1.310  -2.078  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.616   0.136  -2.656  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.664  -0.622  -3.403  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.764   0.474  -3.591  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.490  -0.748  -4.011  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.360  -1.109  -5.338  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.553  -0.438  -6.261  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.054  -2.206  -5.838  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.882  -2.954  -5.017  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.572  -4.061  -5.535  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.986  -2.558  -3.700  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.308  -1.462  -3.174  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.670  -1.034  -1.792  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.503  -1.977  -1.183  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.624   1.354  -2.902  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.043   2.451  -2.392  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.040   3.521  -1.997  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.316   4.600  -1.497  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.062   2.120  -1.302  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.482   1.388  -0.264  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.294   1.886   1.009  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.700   1.039   1.909  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.444  -0.052   2.295  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.633  -0.931   3.222  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.469  -1.397   2.584  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.717   0.334   3.069  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.708  -0.111   4.366  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.741   1.871   3.035  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.874   2.385   3.627  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.707   2.204   1.548  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.643   1.458   0.825  0.00  0.00           O+0
HETATM   53  H   UNK     0      10.742   1.364  -1.482  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.246   0.861  -0.547  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.817   0.058  -2.093  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.973  -1.026  -1.251  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.301  -1.255  -0.005  0.00  0.00           H+0
HETATM   58  H   UNK     0      10.384   0.756   1.242  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.865   1.219   0.554  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.253   2.067  -0.188  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.481   0.662  -1.082  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.471  -0.474   2.317  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.638  -2.556   0.443  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.019  -3.878   2.603  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.663  -3.748   1.438  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.037  -1.837   3.811  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.037  -3.319   3.770  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.678  -2.708   2.096  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.575  -1.223   1.577  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.958  -1.707   4.134  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.562   0.636   4.781  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.643   0.762   3.335  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.052  -0.335   4.776  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.913   0.467   3.411  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.080  -0.015   0.845  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.902  -1.774   3.200  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.829  -2.135   1.753  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.328  -1.548   1.326  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.709   1.115   1.058  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.009  -0.173   0.106  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.224   2.506  -0.463  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.758   2.101  -2.868  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.940  -0.554  -1.884  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.798  -0.150  -3.471  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.397   0.994  -4.440  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.476  -0.742  -7.195  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.952  -2.479  -6.879  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.079  -4.966  -5.483  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.639  -3.156  -3.046  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.389  -0.148  -2.012  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.932  -0.612  -1.166  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.389  -1.582  -1.034  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.486   2.941  -3.268  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.771   3.222  -1.248  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.485   3.891  -2.953  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.548   4.707  -0.521  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.601   3.104  -1.021  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.731   2.852   0.946  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.707  -0.646   1.394  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.294  -0.399   4.138  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.190  -1.841   3.546  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.911  -1.898   3.258  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.613   0.017   2.475  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.461  -0.753   4.573  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.786   2.239   3.466  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.432   2.764   2.905  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.882   3.260   1.366  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.557   1.650   1.124  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   56   57                                             
CONECT    3    2    4    5   58                                             
CONECT    4    3   59   60   61                                             
CONECT    5    3    6   62                                                  
CONECT    6    5    7   63                                                  
CONECT    7    6    8   64   65                                             
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   68   69                                             
CONECT   10    9   11   12   70                                             
CONECT   11   10   71   72   73                                             
CONECT   12   10   13   14   74                                             
CONECT   13   12   75                                                       
CONECT   14   12   15   76   77                                             
CONECT   15   14   16   78                                                  
CONECT   16   15   17   79                                                  
CONECT   17   16   18   80                                                  
CONECT   18   17   19   81                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   40   82                                             
CONECT   23   22   24   25   83                                             
CONECT   24   23   84                                                       
CONECT   25   23   26   36   85                                             
CONECT   26   25   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   86                                                       
CONECT   29   27   30   87                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   88                                                       
CONECT   32   30   33   89                                                  
CONECT   33   32   34   26                                                  
CONECT   34   33   35   90   91                                             
CONECT   35   34   92                                                       
CONECT   36   25   37                                                       
CONECT   37   36   38   40   93                                             
CONECT   38   37   39   94   95                                             
CONECT   39   38   96                                                       
CONECT   40   37   41   22   97                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   51   98                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   47   99                                             
CONECT   45   44   46  100  101                                             
CONECT   46   45  102                                                       
CONECT   47   44   48   49  103                                             
CONECT   48   47  104                                                       
CONECT   49   47   50   51  105                                             
CONECT   50   49  106                                                       
CONECT   51   49   52   42  107                                             
CONECT   52   51  108                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   42                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
CONECT  107   51                                                            
CONECT  108   52                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  220    0
END

RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
   11.3961    0.5437   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5885   -0.5457   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304    0.1062    0.5813 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7730    1.0693   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209   -0.8572    1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579   -2.1517    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   -3.1622    2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4601   -2.4928    3.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082   -1.8084    2.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -1.0051    3.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2659    0.0640    4.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358   -0.3033    2.6429 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8147    0.4723    1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -1.2674    2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -0.8219    1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    0.3469    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    0.6183    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660    1.7064   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    1.9614   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    3.0025   -1.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    1.0761   -1.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    1.3097   -2.0775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6157    0.1355   -2.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6637   -0.6223   -3.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    0.4736   -3.5908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4900   -0.7477   -4.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5716   -4.0611   -5.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6695   -1.0337   -1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027   -1.9774   -1.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0432    2.4514   -2.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0396    3.5212   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158    4.5999   -1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616    2.1203   -1.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4817    1.3878   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937    1.8860    1.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7000    1.0392    1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4443   -0.0515    2.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6326   -0.9307    3.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691   -1.3972    2.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    0.3335    3.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7081   -0.1112    4.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412    1.8706    3.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8735    2.3851    3.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066    2.2037    1.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0805   -0.0152    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -1.7741    3.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295   -2.1354    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7975   -0.1500   -3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3891   -1.5818   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    2.9405   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6010    3.1039   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    2.8521    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.6461    1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -0.3990    4.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -1.8406    3.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -1.8980    3.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5570    1.6499    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[2,4-Dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl (12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid	Generator

Chemical Formula

C₃₇H₅₆O₁₅

Average Mass

740.8400 Da

Monoisotopic Mass

740.36192 Da

IUPAC Name

(2R,3R,4S,5R,6S)-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl (2E,4E,7S,8R,12E,14R)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C\CCCC(C)C(O)C\C=C\C=C\C(=O)OC1C(O)C(OC(CO)C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1CO

InChI Identifier

InChI=1S/C37H56O15/c1-4-20(2)11-7-5-8-12-21(3)24(42)13-9-6-10-14-28(44)51-36-33(48)35(29-22(17-38)15-23(41)16-25(29)43)49-27(19-40)34(36)52-37-32(47)31(46)30(45)26(18-39)50-37/h6-7,9-11,14-16,20-21,24,26-27,30-43,45-48H,4-5,8,12-13,17-19H2,1-3H3/b9-6+,11-7+,14-10+

InChI Key

LMHWQKUFQSKBRW-RGPXPUMBSA-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 sp. 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	2.54	ALOGPS
logP	1.76	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	189.97 m³·mol⁻¹	ChemAxon
Polarizability	79.12 Å³	ChemAxon
Number of Rings	3	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

NPA013162

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101195101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for F-10748 A2 (NP0004364)

MOL for NP0004364 (F-10748 A2)

3D MOL for NP0004364 (F-10748 A2)

3D SDF for NP0004364 (F-10748 A2)

3D-SDF for NP0004364 (F-10748 A2)

PDB for NP0004364 (F-10748 A2)

3D PDB for NP0004364 (F-10748 A2)

SMILES for NP0004364 (F-10748 A2)

INCHI for NP0004364 (F-10748 A2)

Structure for NP0004364 (F-10748 A2)

3D Structure for NP0004364 (F-10748 A2)