NP-MRD: Showing NP-Card for Fumonisin b6 (NP0008920)

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Record Information

Version

2.0

Created at

2020-12-09 06:24:41 UTC

Updated at

2021-07-15 17:01:48 UTC

NP-MRD ID

NP0008920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fumonisin b6

Provided By

NPAtlas

Description

Fumonisin b6 is found in Aspergillus niger. Fumonisin b6 was first documented in 2010 (PMID: 20028011). Based on a literature review very few articles have been published on 2-Amino-12,16-dimethyl-3,4,5,14,15-icosanepentaol 14,15-bis[3,4-bis(hydroxycarbonyl)butyrate].

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120293D          

109108  0  0  0  0            999 V2000
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M  END

     RDKit          3D

109108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012120293D          

109108  0  0  0  0            999 V2000
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   10.7946   -0.1837    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3458    1.4046   -2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426   -0.1563   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0058    1.3313   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8438   -0.0421   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2611   -0.0193   -2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    3.7794   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    3.9249   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    3.4250   -4.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    5.6182   -5.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    5.7570   -3.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    8.0492   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    4.8091   -6.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
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  1 51  1  0  0  0  0
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  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
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  7 64  1  1  0  0  0
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 44107  1  0  0  0  0
 47108  1  0  0  0  0
 50109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(C(=O)O[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(C(=O)O[H])C([H])([H])C(=O)O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H59NO15/c1-5-6-12-20(3)32(50-29(42)18-23(34(47)48)16-27(39)40)25(49-28(41)17-22(33(45)46)15-26(37)38)14-19(2)11-9-7-8-10-13-24(36)31(44)30(43)21(4)35/h19-25,30-32,36,43-44H,5-18,35H2,1-4H3,(H,37,38)(H,39,40)(H,45,46)(H,47,48)/t19-,20-,21-,22-,23-,24+,25-,30+,31-,32+/m0/s1

> <INCHI_KEY>
WQXBMSIHHKRGPX-UHFFFAOYSA-N

> <FORMULA>
C34H59NO15

> <MOLECULAR_WEIGHT>
721.838

> <EXACT_MASS>
721.388470204

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.8555053708858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-{[(5S,6R,9S,16R,17S,18R,19S)-19-amino-6-{[(3S)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
0.029341928788774438

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7459173747253973

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1587620031276766

> <JCHEM_PKA_STRONGEST_BASIC>
9.150006568012664

> <JCHEM_POLAR_SURFACE_AREA>
288.51

> <JCHEM_REFRACTIVITY>
175.13330000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-{[(5S,6R,9S,16R,17S,18R,19S)-19-amino-6-{[(3S)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109108  0  0  0  0  0  0  0  0999 V2000
   -6.5371   -0.0723   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009    0.9241   -1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    1.8460   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    1.3836    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    0.8348    1.4158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4435    1.9106    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.3760    0.4487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1594   -1.0194    0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681   -1.9627    1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -2.2873    2.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9355   -2.5045    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271   -3.3925    2.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2965   -2.7663    3.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617   -1.5835    3.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3312   -1.1249    5.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8285   -0.8910    2.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751   -4.5523    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795   -4.7397    3.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699   -5.4139    1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    0.1361   -0.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6609   -0.4401   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.5593    0.3667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0672   -1.5975    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.9155   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -0.9858    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -1.9167    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -1.7614    2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -1.9416    1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387   -1.8508    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470   -1.9625    1.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1057   -3.1366    0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472   -0.7693    0.4023 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3267   -0.6247   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344   -0.8366   -0.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6017   -1.0319    0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9040    0.4855   -0.9224 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8856    0.7681   -1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2268    0.4811   -1.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    1.4252   -1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    1.9159   -2.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    1.0685   -3.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    3.3863   -2.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647    3.8451   -3.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2161    5.3379   -4.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    6.0651   -3.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    5.5989   -2.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    7.4916   -3.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    3.3782   -4.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    2.5626   -4.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    3.9324   -5.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1805   -1.1355   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2490    0.0331   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0768    0.1368   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412    1.5054   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694    0.3238   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    2.3424   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054    2.7270   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856    2.2472    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5565    0.6365    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437    0.4212    2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    2.3746    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    2.7909    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    1.5700    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -0.9074    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6329   -1.6523    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541   -3.0924    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3777   -3.7431    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255   -3.5398    4.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735   -2.5953    4.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320    0.0977    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838   -6.4253    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -0.3845   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.1022   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -1.5028   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    0.4296    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.2377    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -2.4176    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -2.2352    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -0.2246   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -1.9166   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    0.0781    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -1.2639   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -1.6130    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -2.9794    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -0.7572    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598   -2.5066    3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -2.9020    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -1.0623    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744   -2.7538    2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8375   -0.9649    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365   -1.9800    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4096   -3.8750    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2784    0.1577    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0595   -1.4618   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182   -1.6460   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946   -0.1837    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8945    1.3434   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458    1.4046   -2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426   -0.1563   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0058    1.3313   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8438   -0.0421   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2611   -0.0193   -2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    3.7794   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    3.9249   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    3.4250   -4.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    5.6182   -5.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    5.7570   -3.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    8.0492   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    4.8091   -6.0844 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 20 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 43 48  1  0
 48 49  2  0
 48 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  1
  6 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  1
 11 65  1  0
 11 66  1  0
 12 67  1  6
 13 68  1  0
 13 69  1  0
 16 70  1  0
 19 71  1  0
 20 72  1  6
 21 73  1  0
 21 74  1  0
 22 75  1  1
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  1
 31 92  1  0
 32 93  1  1
 33 94  1  0
 34 95  1  6
 35 96  1  0
 36 97  1  1
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 42103  1  0
 42104  1  0
 43105  1  6
 44106  1  0
 44107  1  0
 47108  1  0
 50109  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      -6.537  -0.072  -1.265  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.401   0.924  -1.494  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.168   1.846  -0.352  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.758   1.384   0.946  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.492   0.835   1.416  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.443   1.911   1.320  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.951  -0.376   0.449  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.159  -1.019   0.449  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.568  -1.963   1.373  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.759  -2.287   2.281  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.936  -2.505   1.227  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.327  -3.393   2.378  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.297  -2.766   3.722  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.162  -1.583   3.906  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.331  -1.125   5.094  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.829  -0.891   2.922  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.375  -4.552   2.345  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.580  -4.740   3.297  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.370  -5.414   1.268  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.061   0.136  -0.491  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.661  -0.440  -0.716  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.338  -0.559   0.367  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.067  -1.597   1.388  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.657  -0.916  -0.244  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.863  -0.986   0.599  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.014  -1.917   1.717  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.405  -1.761   2.390  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.531  -1.942   1.415  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.839  -1.851   2.178  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.047  -1.962   1.281  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.106  -3.137   0.572  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.247  -0.769   0.402  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.327  -0.625  -0.605  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.634  -0.837  -0.204  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.602  -1.032   0.789  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.904   0.486  -0.922  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.886   0.768  -1.999  0.00  0.00           C+0
HETATM   38  N   UNK     0      11.227   0.481  -1.538  0.00  0.00           N+0
HETATM   39  O   UNK     0      -2.116   1.425  -1.039  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.272   1.916  -2.270  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.422   1.069  -3.176  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.244   3.386  -2.465  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.265   3.845  -3.880  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.216   5.338  -4.005  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.333   6.065  -3.374  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.309   5.599  -2.769  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.292   7.492  -3.470  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.406   3.378  -4.690  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.271   2.563  -4.368  0.00  0.00           O+0
HETATM   50  O   UNK     0      -3.511   3.932  -5.971  0.00  0.00           O+0
HETATM   51  H   UNK     0      -6.181  -1.135  -1.335  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.249   0.033  -2.102  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.077   0.137  -0.333  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.741   1.505  -2.409  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.569   0.324  -1.835  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.215   2.342  -0.185  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.605   2.727  -0.751  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.986   2.247   1.724  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.556   0.637   1.375  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.544   0.421   2.377  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.428   2.375   2.358  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.762   2.791   0.699  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.433   1.570   1.175  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.376  -0.907   1.298  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.633  -1.652   1.152  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.054  -3.092   0.286  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.378  -3.743   2.198  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.726  -3.540   4.441  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.274  -2.595   4.128  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.532   0.098   2.806  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.284  -6.425   1.391  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.474  -0.385  -1.544  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.251   0.102  -1.626  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.742  -1.503  -1.125  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.542   0.430   0.883  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.350  -1.238   2.357  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.689  -2.418   1.517  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.885  -2.235   0.874  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.888  -0.225  -1.113  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.592  -1.917  -0.783  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.133   0.078   0.942  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.705  -1.264  -0.144  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.337  -1.613   2.591  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.932  -2.979   1.529  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.391  -0.757   2.846  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.460  -2.507   3.193  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.452  -2.902   0.889  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.458  -1.062   0.703  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.874  -2.754   2.844  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.838  -0.965   2.815  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.937  -1.980   1.976  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.410  -3.875   1.150  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.278   0.158   1.061  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.059  -1.462  -1.030  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.718  -1.646  -0.933  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.795  -0.184   1.268  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.895   1.343  -0.199  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.346   1.405  -2.794  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.543  -0.156  -2.511  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.006   1.331  -1.653  0.00  0.00           H+0
HETATM  101  H   UNK     0      11.844  -0.042  -0.867  0.00  0.00           H+0
HETATM  102  H   UNK     0      11.261  -0.019  -2.431  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.286   3.779  -1.985  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.033   3.925  -1.898  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.350   3.425  -4.399  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.220   5.618  -5.101  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.240   5.757  -3.631  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.634   8.049  -2.738  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.050   4.809  -6.084  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6    7   60                                             
CONECT    6    5   61   62   63                                             
CONECT    7    5    8   20   64                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   65   66                                             
CONECT   12   11   13   17   67                                             
CONECT   13   12   14   68   69                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   70                                                       
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   71                                                       
CONECT   20    7   21   39   72                                             
CONECT   21   20   22   73   74                                             
CONECT   22   21   23   24   75                                             
CONECT   23   22   76   77   78                                             
CONECT   24   22   25   79   80                                             
CONECT   25   24   26   81   82                                             
CONECT   26   25   27   83   84                                             
CONECT   27   26   28   85   86                                             
CONECT   28   27   29   87   88                                             
CONECT   29   28   30   89   90                                             
CONECT   30   29   31   32   91                                             
CONECT   31   30   92                                                       
CONECT   32   30   33   34   93                                             
CONECT   33   32   94                                                       
CONECT   34   32   35   36   95                                             
CONECT   35   34   96                                                       
CONECT   36   34   37   38   97                                             
CONECT   37   36   98   99  100                                             
CONECT   38   36  101  102                                                  
CONECT   39   20   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  103  104                                             
CONECT   43   42   44   48  105                                             
CONECT   44   43   45  106  107                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45  108                                                       
CONECT   48   43   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48  109                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   16                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   47                                                            
CONECT  109   50                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  216    0
END

RDKit          3D

109108  0  0  0  0  0  0  0  0999 V2000
   -6.5371   -0.0723   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009    0.9241   -1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    1.8460   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    1.3836    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    0.8348    1.4158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4435    1.9106    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.3760    0.4487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1594   -1.0194    0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681   -1.9627    1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -2.2873    2.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9355   -2.5045    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271   -3.3925    2.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2965   -2.7663    3.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617   -1.5835    3.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3312   -1.1249    5.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8285   -0.8910    2.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751   -4.5523    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795   -4.7397    3.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6609   -0.4401   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.5593    0.3667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0672   -1.5975    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.9155   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0138   -1.9167    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -1.7614    2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8856    0.7681   -1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2717    1.9159   -2.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    1.0685   -3.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2161    5.3379   -4.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    6.0651   -3.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    5.5989   -2.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    7.4916   -3.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2710    2.5626   -4.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0595   -1.4618   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182   -1.6460   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946   -0.1837    1.2676 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-Amino-12,16-dimethyl-3,4,5,14,15-icosanepentaol 14,15-bis[3,4-bis(hydroxycarbonyl)butyric acid]	Generator
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioate	Generator

Chemical Formula

C₃₄H₅₉NO₁₅

Average Mass

721.8380 Da

Monoisotopic Mass

721.38847 Da

IUPAC Name

(2S)-2-(2-{[(5S,6R,9S,16R,17S,18R,19S)-19-amino-6-{[(3S)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

Traditional Name

(2S)-2-(2-{[(5S,6R,9S,16R,17S,18R,19S)-19-amino-6-{[(3S)-3,4-dicarboxybutanoyl]oxy}-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid

CAS Registry Number

Not Available

SMILES

CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CCCCCCC(O)C(O)C(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C34H59NO15/c1-5-6-12-20(3)32(50-29(42)18-23(34(47)48)16-27(39)40)25(49-28(41)17-22(33(45)46)15-26(37)38)14-19(2)11-9-7-8-10-13-24(36)31(44)30(43)21(4)35/h19-25,30-32,36,43-44H,5-18,35H2,1-4H3,(H,37,38)(H,39,40)(H,45,46)(H,47,48)

InChI Key

WQXBMSIHHKRGPX-UHFFFAOYSA-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
Aspergillus niger	NPAtlas	20028011

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	-0.58	ALOGPS
logP	0.029	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	9.15	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	288.51 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	175.13 m³·mol⁻¹	ChemAxon
Polarizability	76.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017565

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101505417

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mansson M, Klejnstrup ML, Phipps RK, Nielsen KF, Frisvad JC, Gotfredsen CH, Larsen TO: Isolation and NMR characterization of fumonisin B2 and a new fumonisin B6 from Aspergillus niger. J Agric Food Chem. 2010 Jan 27;58(2):949-53. doi: 10.1021/jf902834g. [PubMed:20028011 ]

Showing NP-Card for Fumonisin b6 (NP0008920)

MOL for NP0008920 (Fumonisin b6)

3D MOL for NP0008920 (Fumonisin b6)

3D SDF for NP0008920 (Fumonisin b6)

3D-SDF for NP0008920 (Fumonisin b6)

PDB for NP0008920 (Fumonisin b6)

3D PDB for NP0008920 (Fumonisin b6)

SMILES for NP0008920 (Fumonisin b6)

INCHI for NP0008920 (Fumonisin b6)

Structure for NP0008920 (Fumonisin b6)

3D Structure for NP0008920 (Fumonisin b6)