COMPOUND: C19992
Entry
C19992 Compound
Name
Rhodojaponin I;
Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 6,14-diacetate, (2beta,3beta,6beta,14R)-
Formula
C24H36O8
Exact mass
452.241
Mol weight
452.5378
Structure
Mol file
KCF file
DB search
Brite
Lipids [BR:br08002]
PR Prenol lipids
PR01 Isoprenoids
PR0104 C20 isoprenoids (diterpenes)
PR010418 Leucothol and grayanotoxane diterpenoids
C19992 Rhodojaponin I
Phytochemical compounds [BR:br08003]
Terpenoids
Diterpenoids (C20)
Grayanoids
C19992 Rhodojaponin I
Natural toxins [BR:br08009]
Phytotoxins
Terpenoids
Diterpenoids
C19992 Rhodojaponin I
BRITE hierarchy
Other DBs
CAS:
26116-88-1
PubChem:
135626458
KCF data
Show
ATOM 32
1 C1z C 28.5600 -17.8500
2 C1y C 29.8900 -18.2000
3 C1y C 28.2800 -16.5200
4 C1x C 27.7900 -18.9000
5 C1y C 30.8700 -17.2900
6 O7a O 30.3100 -19.9500
7 C1z C 27.0200 -15.9600
8 C1x C 29.2600 -15.6100
9 C1y C 26.3900 -18.9000
10 C1x C 30.5200 -15.9600
11 C7a C 29.6100 -21.1400
12 C1y C 25.8300 -16.5200
13 C1z C 25.5500 -17.8500
14 C1a C 30.3100 -22.2600
15 O6a O 28.2800 -21.1400
16 C1y C 24.7100 -15.8900
17 C1z C 24.2200 -17.9900
18 C1y C 23.6600 -16.8000
19 C1a C 22.8900 -18.0600
20 C1a C 23.8700 -19.3200
21 C1x C 28.9800 -19.1100
22 C1z C 31.2200 -18.5500
23 C1a C 32.5500 -18.9000
24 O1a O 31.6400 -19.8800
25 C1a C 27.7900 -14.4900
26 O1a O 26.6000 -14.6300
27 O2x O 23.6600 -15.4000
28 O1a O 25.1201 -19.1701
29 O7a O 26.3900 -20.3000
30 C7a C 25.1776 -21.0000
31 O6a O 23.9821 -20.3096
32 C1a C 25.1775 -22.3998
BOND 36
1 5 10 1
2 6 11 1
3 7 12 1
4 9 13 1
5 11 14 1
6 11 15 2
7 12 16 1
8 13 17 1
9 16 18 1
10 17 19 1
11 8 10 1
12 12 13 1
13 17 18 1
14 17 20 1
15 1 2 1
16 1 21 1 #Up
17 1 3 1
18 5 22 1 #Up
19 21 22 1
20 1 4 1
21 22 23 1 #Up
22 2 5 1
23 22 24 1 #Down
24 2 6 1 #Down
25 3 7 1
26 7 25 1 #Up
27 3 8 1
28 7 26 1 #Down
29 4 9 1
30 18 27 1 #Up
31 16 27 1 #Up
32 13 28 1 #Up
33 9 29 1 #Up
34 29 30 1
35 30 31 2
36 30 32 1
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PubChem (1) All databases (1)
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