Microsource Spectrum01504017

01504017
  -ISIS-  05100513512D

 53 59  0  0  0  0  0  0  0  0999 V2000
    6.4417   -3.5167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4542   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -3.9292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4500   -6.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3042   -3.9167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8750   -2.7292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8792   -7.2125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1667   -2.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6000   -6.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0167   -3.5042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3042   -4.7417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5917   -5.1542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3167   -7.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4542   -5.5542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1667   -6.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -8.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -6.7917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3125   -8.0375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7500   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -4.7417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5875   -3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7375   -5.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -5.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8625   -3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -5.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -6.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1875   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292   -5.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125   -1.0792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8875   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5792   -3.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -5.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -6.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -7.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -8.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4375   -4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000   -2.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -6.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -5.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -9.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  2  8  1  6  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11 30  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 24  1  0  0  0  0
  4 15  1  6  0  0  0
 16  7  1  0  0  0  0
 17  4  1  0  0  0  0
 18 22  1  0  0  0  0
 19  2  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 20 24  1  1  0  0  0
 25  1  1  0  0  0  0
 26  3  1  0  0  0  0
 27 10  1  0  0  0  0
 28 25  1  0  0  0  0
 29  5  1  0  0  0  0
 30 26  1  0  0  0  0
 31  6  1  0  0  0  0
 32 34  1  0  0  0  0
 33  8  1  0  0  0  0
 34 23  1  0  0  0  0
 35 33  1  0  0  0  0
 36 29  1  0  0  0  0
 37 21  2  0  0  0  0
  9 38  1  6  0  0  0
 13 39  1  6  0  0  0
 40 31  1  0  0  0  0
 17 41  1  1  0  0  0
 18 42  1  1  0  0  0
 12 43  1  6  0  0  0
  1 44  1  6  0  0  0
 45 21  1  0  0  0  0
  3 46  1  1  0  0  0
  5 47  1  1  0  0  0
 12 48  1  1  0  0  0
 32 49  1  1  0  0  0
 50 43  1  0  0  0  0
 22 51  1  6  0  0  0
 52 35  1  0  0  0  0
 53 35  1  0  0  0  0
  8  6  1  0  0  0  0
 19 27  1  0  0  0  0
  5 11  1  0  0  0  0
 40 35  1  0  0  0  0
 36 20  1  0  0  0  0
 32 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <ID> (538978106)
01504017

>  <MOLENAME> (538978106)
SAPINDOSIDE A

>  <plate> (538978106)
013006

>  <position> (538978106)
A05

>  <cas#> (538978106)
27013-91-8

>  <source> (538978106)
Anemone coronaria, Hedera spp

$$$$

[C@]12([C@H](=CCC3[C@]1(CCC1[C@@]3(CC[C@@H]([C@]1(CO)C)OC1[C@H](OC3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)[C@H]([C@H](CO1)O)O)C)C)[C@@H]1[C@@](C(=O)O)(CC2)CCC(C1)(C)C)C	01504017

InChI=1/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23+,24-,25?,26?,27-,28-,29-,30+,31+,32+,33+,34-,37-,38-,39+,40+,41-/m0/s1/f/h48H

To be implemented TODO

Library	Microsource Spectrum
ID	01504017
Name	SAPINDOSIDE-A
Formula	C41H66O12
Molecular Weight	750.956

Format	Plate	Well
384	2	A10
96	6	A05

Physicochemical Properties

ACG 1.000

AOH 6

ARB 0

AT 53.000

AlogP98 3.262

B 0

BAG 0

BIC 0.694

BON 59.000

Br 0

CHI-0 38.681

CHI-1 24.688

CHI-2 25.486

CHI-3_C 6.955

CHI-3_CH 0

CHI-3_P 23.556

CHI-V-0 32.740

CHI-V-1 20.222

CHI-V-2 20.046

CHI-V-3_C 5.554

CHI-V-3_CH 0

CHI-V-3_P 16.975

CIC 1.612

Cl 0

E-ADJ-mag 1492.483

E-DIST-mag 39894.965

F 0

FRB 0.102

GDI 11.138

GRA 0.588

HA1 11.000

HA2 12

HAL 0

HD1 6

HD2 7.000

Hbond acceptor 12

Hbond donor 7.000

I 0

IAC-Total 158.874

IC 4.116

JX 1.116

KS1 41.170

KS2 14.083

Kappa-1 41.170

Kappa-1-AM 40.177

Kappa-2 14.083

Kappa-2-AM 13.535

Kappa-3 6.183

Kappa-3-AM 5.897

LGP 2.186

MR 189.999

N 0

NO2 0

O 12

OSO 0

P 0

PHI 10.260

POL 198.430

ROT 6

Rotlbonds 13.000

S 0

SC-0 53.000

SC-1 59.000

SC-2 98

SC-3_C 39.000

SC-3_CH 0

SC-3_P 145.000

SIC 0.719

SO 0

SO2 0

TDI 20

TRA 1.000

V-ADJ-mag 812.152

V-DIST-mag 31367.639

Wiener 10986

ZI1 314

Zagreb 314

show 66 more...

Sample Information

source Anemone coronaria, Hedera spp

cas# 27013-91-8

weight 750.95554

position A05

Relevant Screens

Screen ID	Screen Name	Compound Activity
161	Trafficking Pathways in Root Tip	score: 2