NP-MRD: Showing NP-Card for F-10748 B2 (NP0004366)

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Record Information

Version

2.0

Created at

2020-12-09 01:51:06 UTC

Updated at

2021-07-15 16:48:59 UTC

NP-MRD ID

NP0004366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

F-10748 B2

Provided By

NPAtlas

Description

F-10748 B2 is found in Unknown-fungus sANK 18496. Based on a literature review very few articles have been published on 3-({6-[(butanoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-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          

119121  0  0  0  0            999 V2000
   10.7265    1.5025    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8917    0.5600    0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5545    1.0959   -0.3989 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7171    2.3214   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    3.0800   -1.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035    2.6585    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726    3.6771    1.0452 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8633    3.7394    0.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1052    2.5981    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    1.8588   -0.6582 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1442    0.8669   -0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -0.2506   -0.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7058   -1.3876   -0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6436   -1.3853    0.4655 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8072   -2.1640    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966   -2.4899   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -3.0487   -0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4970   -4.4519   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -5.2163    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -4.6072    1.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -6.5564    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -7.1454    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -8.5074    0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048   -6.3877   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590   -5.0077   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080   -4.3013   -1.7943 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3074   -4.9109   -3.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -2.2456    0.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1554   -2.6759    1.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -0.7039    0.5025 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3358   -0.2770    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -0.4232    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -0.8994    2.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.0534    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    0.6872    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233    0.9475    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    1.7702   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054    1.8354   -0.5121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4691    0.6157    0.1966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0167   -0.4870   -0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7921    0.3156    0.6838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7471   -1.1329    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9867    0.7268   -0.0499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0491    2.2318   -0.0494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3990    2.6500   -0.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4180    1.8347    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2269    1.1187   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2783    0.2448   -0.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0350   -0.1600    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6206    0.7740   -0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8166    0.8548   -1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    2.7234   -1.7334 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4716    2.3082   -3.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    4.1613   -1.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5779    4.7522   -0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    4.2328   -1.1204 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2565    5.5945   -1.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9147    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942    2.3139    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2565    1.9241    2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3564   -0.4348    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114    0.4782    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9919    0.3950   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4661    1.3767   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120    3.5811    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5984    4.7162    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687    4.5607    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    1.7316   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.3983   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -0.9617   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -1.6506    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0355   -0.2965    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082   -1.8024   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   -3.1514   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -5.2101    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -7.1239    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296   -9.1763   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119   -6.8280   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092   -3.3470   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541   -4.8967   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -4.1105   -3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -2.3689    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -2.0836    2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -0.4044    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -0.3562    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    1.0586   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    0.3586    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    2.4226   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530    2.7745    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    1.9067   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    0.5148    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725   -1.2835   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400    0.8804    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7333   -1.2191    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320   -1.2959    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -1.7915    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9939    0.3859   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9242    0.2711    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9805    2.5756    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3166    2.6462   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5370    3.6987   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3847    2.3903   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4701    1.8362    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1529    1.1553   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1803   -0.7364   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8521   -0.8569    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0421   -0.6844    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0209    0.7201    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4064    0.1811    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6668    1.8155    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8938    0.6148   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1539    0.1747   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6759    1.9187   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    2.5045   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459    1.8177   -2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    4.6181   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    4.3818   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074    3.6075   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866    5.7851   -0.4078 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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 56  8  1  0  0  0  0
 30 12  1  0  0  0  0
 25 18  1  0  0  0  0
  1 58  1  0  0  0  0
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  1 60  1  0  0  0  0
  2 61  1  0  0  0  0
  2 62  1  0  0  0  0
  3 63  1  0  0  0  0
  3 64  1  0  0  0  0
  7 65  1  0  0  0  0
  7 66  1  0  0  0  0
  8 67  1  1  0  0  0
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 12 69  1  6  0  0  0
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 21 76  1  0  0  0  0
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 57119  1  0  0  0  0
M  END

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   10.7265    1.5025    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8917    0.5600    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5545    1.0959   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    2.3214   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    3.0800   -1.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035    2.6585    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726    3.6771    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    3.7394    0.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1052    2.5981    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    1.8588   -0.6582 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1442    0.8669   -0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -0.2506   -0.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7058   -1.3876   -0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6436   -1.3853    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072   -2.1640    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966   -2.4899   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -3.0487   -0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4970   -4.4519   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -5.2163    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -4.6072    1.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117523D          

119121  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0004366

> <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])OC(=O)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/C41H62O16/c1-5-13-31(47)53-22-30-34(49)35(50)36(51)41(55-30)57-38-29(21-43)54-39(33-25(20-42)18-26(44)19-28(33)46)37(52)40(38)56-32(48)17-12-8-11-16-27(45)24(4)15-10-7-9-14-23(3)6-2/h8-9,11-12,14,17-19,23-24,27,29-30,34-46,49-52H,5-7,10,13,15-16,20-22H2,1-4H3/b11-8+,14-9+,17-12+/t23-,24+,27-,29+,30-,34-,35-,36+,37+,38-,39-,40-,41-/m0/s1

> <INCHI_KEY>
MOHWXOOCNYDUHH-FNNNWGAZSA-N

> <FORMULA>
C41H62O16

> <MOLECULAR_WEIGHT>
810.931

> <EXACT_MASS>
810.403785916

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
88.23149268443788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.3504795846666635

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.335621151600344

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.793819501783942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.89889091738592

> <JCHEM_POLAR_SURFACE_AREA>
262.35999999999996

> <JCHEM_REFRACTIVITY>
208.35430000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   10.7265    1.5025    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8917    0.5600    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5545    1.0959   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    2.3214   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    3.0800   -1.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035    2.6585    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726    3.6771    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    3.7394    0.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1052    2.5981    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    1.8588   -0.6582 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1442    0.8669   -0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -0.2506   -0.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7058   -1.3876   -0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6436   -1.3853    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072   -2.1640    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966   -2.4899   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -3.0487   -0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4970   -4.4519   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -5.2163    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -4.6072    1.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0301   -7.1454    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -8.5074    0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048   -6.3877   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590   -5.0077   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080   -4.3013   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -4.9109   -3.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -2.2456    0.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1554   -2.6759    1.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -0.7039    0.5025 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3358   -0.2770    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -0.4232    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -0.8994    2.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.0534    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    0.6872    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233    0.9475    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    1.7702   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054    1.8354   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691    0.6157    0.1966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0167   -0.4870   -0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7921    0.3156    0.6838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7471   -1.1329    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9867    0.7268   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0491    2.2318   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3990    2.6500   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4180    1.8347    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2269    1.1187   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2783    0.2448   -0.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0350   -0.1600    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6206    0.7740   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8166    0.8548   -1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    2.7234   -1.7334 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4716    2.3082   -3.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    4.1613   -1.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5779    4.7522   -0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    4.2328   -1.1204 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2565    5.5945   -1.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9147    2.1572 H   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      10.726   1.502   1.764  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.892   0.560   0.957  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.555   1.096  -0.399  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.717   2.321  -0.298  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.688   3.080  -1.338  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.004   2.659   0.776  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.173   3.677   1.045  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.863   3.739   0.267  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.105   2.598   0.460  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.877   1.859  -0.658  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.144   0.867  -0.354  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.583  -0.251  -0.497  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.706  -1.388  -0.661  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.644  -1.385   0.466  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.807  -2.164   0.265  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.197  -2.490  -1.087  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.012  -3.049  -0.555  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.497  -4.452  -0.196  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.694  -5.216   0.649  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.614  -4.607   1.301  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.971  -6.556   0.822  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.030  -7.145   0.163  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.266  -8.507   0.394  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.805  -6.388  -0.665  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.559  -5.008  -0.868  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.508  -4.301  -1.794  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.307  -4.911  -3.105  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.635  -2.246   0.639  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.155  -2.676   1.789  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.711  -0.704   0.502  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.336  -0.277   0.256  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.459  -0.423   1.333  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.926  -0.899   2.353  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.916  -0.053   1.162  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.397   0.687   0.189  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.823   0.948   0.129  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.467   1.770  -0.645  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.005   1.835  -0.512  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.469   0.616   0.197  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.017  -0.487  -0.623  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.792   0.316   0.684  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.747  -1.133   1.204  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.987   0.727  -0.050  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.049   2.232  -0.049  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.399   2.650  -0.657  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.418   1.835   0.152  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.227   1.119  -0.605  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.278   0.245  -0.050  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.035  -0.160   1.365  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.621   0.774  -0.395  0.00  0.00           C+0
HETATM   51  C   UNK     0     -13.817   0.855  -1.861  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.054   2.723  -1.733  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.472   2.308  -3.023  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.402   4.161  -1.598  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.578   4.752  -0.678  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.880   4.233  -1.120  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.256   5.595  -1.217  0.00  0.00           O+0
HETATM   58  H   UNK     0      11.609   0.915   2.157  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.194   2.314   1.150  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.257   1.924   2.654  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.356  -0.435   0.918  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.911   0.478   1.516  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.992   0.395  -1.046  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.466   1.377  -0.930  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.812   3.581   2.154  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.598   4.716   1.062  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.269   4.561   0.852  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.790   1.732  -1.317  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.238  -0.398  -1.583  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.298  -0.962  -1.588  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.302  -1.651   1.464  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.035  -0.297   0.658  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.308  -1.802  -0.492  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.211  -3.151  -1.290  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.071  -5.210   1.890  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.330  -7.124   1.488  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.830  -9.176  -0.200  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.612  -6.828  -1.173  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.809  -3.347  -1.783  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.554  -4.897  -1.552  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.112  -4.111  -3.687  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.463  -2.369   0.680  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.267  -2.084   2.530  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.827  -0.404   1.600  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.647  -0.356   1.949  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.739   1.059  -0.553  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.414   0.359   0.856  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.926   2.423  -1.333  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.153   2.775   0.074  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.315   1.907  -1.572  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.762   0.515   1.112  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.872  -1.284  -0.102  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.840   0.880   1.729  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.733  -1.219   1.707  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.532  -1.296   1.923  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.820  -1.792   0.314  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.994   0.386  -1.137  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.924   0.271   0.363  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.981   2.576   0.982  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.317   2.646  -0.757  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.537   3.699  -0.449  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.385   2.390  -1.706  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.470   1.836   1.201  0.00  0.00           H+0
HETATM  104  H   UNK     0     -11.153   1.155  -1.692  0.00  0.00           H+0
HETATM  105  H   UNK     0     -12.180  -0.736  -0.672  0.00  0.00           H+0
HETATM  106  H   UNK     0     -12.852  -0.857   1.669  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.042  -0.684   1.397  0.00  0.00           H+0
HETATM  108  H   UNK     0     -12.021   0.720   2.018  0.00  0.00           H+0
HETATM  109  H   UNK     0     -14.406   0.181   0.124  0.00  0.00           H+0
HETATM  110  H   UNK     0     -13.667   1.815   0.039  0.00  0.00           H+0
HETATM  111  H   UNK     0     -14.894   0.615  -2.077  0.00  0.00           H+0
HETATM  112  H   UNK     0     -13.154   0.175  -2.410  0.00  0.00           H+0
HETATM  113  H   UNK     0     -13.676   1.919  -2.213  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.004   2.505  -1.634  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.346   1.818  -2.912  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.351   4.618  -2.628  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.644   4.382  -0.744  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.407   3.607  -1.831  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.787   5.785  -0.408  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4   63   64                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   56   67                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   52   68                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   30   69                                             
CONECT   13   12   14   16   70                                             
CONECT   14   13   15   71   72                                             
CONECT   15   14   73                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   28   74                                             
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   75                                                       
CONECT   21   19   22   76                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   77                                                       
CONECT   24   22   25   78                                                  
CONECT   25   24   26   18                                                  
CONECT   26   25   27   79   80                                             
CONECT   27   26   81                                                       
CONECT   28   17   29   30   82                                             
CONECT   29   28   83                                                       
CONECT   30   28   31   12   84                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   85                                                  
CONECT   35   34   36   86                                                  
CONECT   36   35   37   87                                                  
CONECT   37   36   38   88                                                  
CONECT   38   37   39   89   90                                             
CONECT   39   38   40   41   91                                             
CONECT   40   39   92                                                       
CONECT   41   39   42   43   93                                             
CONECT   42   41   94   95   96                                             
CONECT   43   41   44   97   98                                             
CONECT   44   43   45   99  100                                             
CONECT   45   44   46  101  102                                             
CONECT   46   45   47  103                                                  
CONECT   47   46   48  104                                                  
CONECT   48   47   49   50  105                                             
CONECT   49   48  106  107  108                                             
CONECT   50   48   51  109  110                                             
CONECT   51   50  111  112  113                                             
CONECT   52   10   53   54  114                                             
CONECT   53   52  115                                                       
CONECT   54   52   55   56  116                                             
CONECT   55   54  117                                                       
CONECT   56   54   57    8  118                                             
CONECT   57   56  119                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68   10                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   17                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  242    0
END

RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   10.7265    1.5025    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8917    0.5600    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5545    1.0959   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    2.3214   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    3.0800   -1.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035    2.6585    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726    3.6771    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    3.7394    0.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1052    2.5981    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    1.8588   -0.6582 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1442    0.8669   -0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -0.2506   -0.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7058   -1.3876   -0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6436   -1.3853    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072   -2.1640    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966   -2.4899   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -3.0487   -0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4970   -4.4519   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -5.2163    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
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 52114  1  6
 53115  1  0
 54116  1  6
 55117  1  0
 56118  1  6
 57119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₄₁H₆₂O₁₆

Average Mass

810.9310 Da

Monoisotopic Mass

810.40379 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(=O)OCC1OC(OC2C(CO)OC(C(O)C2OC(=O)\C=C\C=C\CC(O)C(C)CCC\C=C\C(C)CC)C2=C(O)C=C(O)C=C2CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H62O16/c1-5-13-31(47)53-22-30-34(49)35(50)36(51)41(55-30)57-38-29(21-43)54-39(33-25(20-42)18-26(44)19-28(33)46)37(52)40(38)56-32(48)17-12-8-11-16-27(45)24(4)15-10-7-9-14-23(3)6-2/h8-9,11-12,14,17-19,23-24,27,29-30,34-46,49-52H,5-7,10,13,15-16,20-22H2,1-4H3/b11-8+,14-9+,17-12+

InChI Key

MOHWXOOCNYDUHH-FNNNWGAZSA-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	3.46	ALOGPS
logP	3.35	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	262.36 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	208.35 m³·mol⁻¹	ChemAxon
Polarizability	88.23 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

NPA004514

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8186199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10010620

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for F-10748 B2 (NP0004366)

MOL for NP0004366 (F-10748 B2)

3D MOL for NP0004366 (F-10748 B2)

3D SDF for NP0004366 (F-10748 B2)

3D-SDF for NP0004366 (F-10748 B2)

PDB for NP0004366 (F-10748 B2)

3D PDB for NP0004366 (F-10748 B2)

SMILES for NP0004366 (F-10748 B2)

INCHI for NP0004366 (F-10748 B2)

Structure for NP0004366 (F-10748 B2)

3D Structure for NP0004366 (F-10748 B2)