Fumonisin B1
C34H59NO15
116355-83-0 Copyright (C) 2024 ACS
 50 49  0  0  1  0  0  0  0  0999 V2000
    8.0021    6.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3358    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6685    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3358    8.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    6.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    8.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6696    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6705    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6674    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    8.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    8.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   13.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   13.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   10.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   13.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3390    6.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6727    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3390    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0063    6.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3399    6.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0063    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6737    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3399    8.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  1  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  2  0  0  0  0
 28 36  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  2  0  0  0  0
 33 39  1  0  0  0  0
 33 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  1  0  0  0
 47 49  1  0  0  0  0
 47 50  1  1  0  0  0
M  END
> <cas.rn>
116355-83-0

> <cas.index.name>
1,2,3-Propanetricarboxylic acid, 1,1′-[(1S,2R)-1-[(2S,4R,9R,11S,12S)-12-amino-4,9,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2R,2′R)-

> <molecular.formula>
C34H59NO15

> <molecular.weight>
721.83

> <boiling.point.predicted>
924.914±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.255±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.659±0.23    Most Acidic Temp: 25 °C

$$$$
