Microsource Spectrum01504059

01504059
  -ISIS-  05100513512D

 83 92  0  0  0  0  0  0  0  0999 V2000
    9.3750   -1.2875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9417   -2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9542   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292   -2.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1375   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8417   -2.0042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6667   -0.8542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8042   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5042   -3.2750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4667   -5.9792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9500   -3.2917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4875   -4.6250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292   -2.4625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0875   -3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0500   -6.3250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2417   -3.7042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5167   -2.0667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5292   -3.2875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0792   -4.2917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5042   -1.4167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6083   -2.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8042   -3.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0417   -7.0042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1042   -1.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5042   -2.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750   -6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625   -2.1042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4792   -5.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125   -3.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -2.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8250   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -3.7125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8167   -2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4500   -7.3292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6417   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5292   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2500   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -1.6167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8667   -6.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2542   -2.0542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9042   -4.2792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6667   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8417   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -0.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0917   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5167   -3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8625   -1.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3208   -0.7917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6875   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1375   -2.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5167   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4125    0.3583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3875   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6417   -5.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6750   -3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -4.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -2.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6542   -4.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -3.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167   -7.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1167   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9375   -2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4417   -8.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8667   -2.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542   -2.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5417   -1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2792   -7.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3917   -7.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3167   -4.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8250    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 35  1  0  0  0  0
  3  7  1  0  0  0  0
  4  2  1  0  0  0  0
  1  5  1  1  0  0  0
  6 20  1  0  0  0  0
  7  1  1  0  0  0  0
  8 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 28  1  1  0  0  0
 11 42  1  0  0  0  0
 12 41  1  0  0  0  0
 13 40  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  4  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 31  1  6  0  0  0
 21 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 15  1  0  0  0  0
 24 33  1  1  0  0  0
  6 25  1  1  0  0  0
 26 10  1  0  0  0  0
 27  1  1  0  0  0  0
 12 28  1  1  0  0  0
 29  9  1  0  0  0  0
 30 11  1  0  0  0  0
 31  5  1  0  0  0  0
 32 22  1  0  0  0  0
 13 33  1  1  0  0  0
 34 39  1  0  0  0  0
 35 27  1  0  0  0  0
 36  6  1  0  0  0  0
 37  3  2  0  0  0  0
 38 21  1  0  0  0  0
 39 26  1  0  0  0  0
 40 30  1  0  0  0  0
 41 29  1  0  0  0  0
 43 42  1  1  0  0  0
 43 32  1  0  0  0  0
 44 20  1  0  0  0  0
 45 24  1  0  0  0  0
 46  4  1  0  0  0  0
 47 37  1  0  0  0  0
 48  1  1  0  0  0  0
 49  8  1  0  0  0  0
 50 46  1  0  0  0  0
 51 55  1  0  0  0  0
 52 56  1  0  0  0  0
 53  7  1  0  0  0  0
 54  5  2  0  0  0  0
 55 44  1  0  0  0  0
 56 45  1  0  0  0  0
 57 66  1  0  0  0  0
 58 49  1  0  0  0  0
 15 59  1  6  0  0  0
 14 60  1  6  0  0  0
 16 61  1  6  0  0  0
 21 62  1  6  0  0  0
 19 63  1  6  0  0  0
 18 64  1  6  0  0  0
 23 65  1  1  0  0  0
 66 48  1  0  0  0  0
  2 67  1  6  0  0  0
 34 68  1  6  0  0  0
 36 69  1  1  0  0  0
 38 70  1  1  0  0  0
 71 27  1  0  0  0  0
  4 72  1  1  0  0  0
  8 73  1  1  0  0  0
 51 74  1  6  0  0  0
 52 75  1  6  0  0  0
 39 76  1  1  0  0  0
 77 32  1  0  0  0  0
 78 32  1  0  0  0  0
 79 76  1  0  0  0  0
 41 80  1  6  0  0  0
 40 81  1  6  0  0  0
 82 57  1  0  0  0  0
 83 57  1  0  0  0  0
  3  2  1  0  0  0  0
 53 57  1  0  0  0  0
 47 17  1  0  0  0  0
 51 36  1  0  0  0  0
  8 22  1  0  0  0  0
 43 58  1  0  0  0  0
 19 12  1  0  0  0  0
 18 13  1  0  0  0  0
 23 34  1  0  0  0  0
 52 38  1  0  0  0  0
M  END
>  <ID> (538978129)
01504059

>  <MOLENAME> (538978129)
CHRYSANTHELLIN A

>  <plate> (538978129)
013006

>  <position> (538978129)
B08

>  <cas#> (538978129)
73039-13-1

>  <source> (538978129)
saponin (sugar sequences tentative)

$$$$

[C@]12(C(=O)O[C@H]3[C@H](OC4[C@@H]([C@@H]([C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H](O4)C)O)O)[C@@H]([C@H](CO3)O)O)C(C3=CCC4[C@]([C@@]3(CC1O)C)(CCC1[C@@]4(CC[C@@H](C1(C)C)OC1[C@@H]([C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)[C@@H](O1)C)O)O)C)C)CC(CC2)(C)C	01504059

InChI=1/C58H94O25/c1-23-44(80-47-40(69)34(63)27(60)21-74-47)38(67)42(71)48(76-23)79-33-13-14-55(7)30(54(33,5)6)12-15-56(8)31(55)11-10-25-26-18-53(3,4)16-17-58(26,32(62)19-57(25,56)9)52(73)83-51-46(35(64)28(61)22-75-51)82-49-43(72)39(68)45(24(2)77-49)81-50-41(70)37(66)36(65)29(20-59)78-50/h10,23-24,26-51,59-72H,11-22H2,1-9H3/t23-,24-,26?,27+,28-,29+,30?,31?,32?,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,55-,56+,57+,58+/m0/s1

To be implemented TODO

Library	Microsource Spectrum
ID	01504059
Name	CHRYSANTHELLIN-A
Formula	C58H94O25
Molecular Weight	1191.352

Format	Plate	Well
384	2	C16
96	6	B08

Physicochemical Properties

ACG 0

AOH 14

ARB 0

AT 83.000

AlogP98 -0.774

B 0

BAG 0

BIC 0.611

BON 92

Br 0

CHI-0 60.584

CHI-1 38.770

CHI-2 39.320

CHI-3_C 9.783

CHI-3_CH 0

CHI-3_P 36.119

CHI-V-0 48.980

CHI-V-1 29.964

CHI-V-2 28.257

CHI-V-3_C 6.969

CHI-V-3_CH 0

CHI-V-3_P 22.685

CIC 2.371

Cl 0

E-ADJ-mag 2449.312

E-DIST-mag 107662.484

F 0

FRB 0.130

GDI 16.218

GRA 0.552

HA1 25.000

HA2 25.000

HAL 0

HD1 14

HD2 14

Hbond acceptor 25.000

Hbond donor 14

I 0

IAC-Total 249.776

IC 4.004

JX 0.809

KS1 65.937

KS2 24.233

Kappa-1 65.937

Kappa-1-AM 64.436

Kappa-2 24.233

Kappa-2-AM 23.357

Kappa-3 11.145

Kappa-3-AM 10.666

LGP -1.907

MR 281.991

N 0

NO2 0

O 25.000

OSO 0

P 0

PHI 18.133

POL 392.590

ROT 12

Rotlbonds 26

S 0

SC-0 83.000

SC-1 92

SC-2 149.000

SC-3_C 54

SC-3_CH 0

SC-3_P 217.000

SIC 0.628

SO 0

SO2 0

TDI 35.000

TRA 1.000

V-ADJ-mag 1384.335

V-DIST-mag 85681.945

Wiener 41482

ZI1 482

Zagreb 482

show 66 more...

Sample Information

source saponin (sugar sequences tentative)

cas# 73039-13-1

weight 1191.35196

position B08

Relevant Screens

Screen ID	Screen Name	Compound Activity
161	Trafficking Pathways in Root Tip	no information