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> Main
CHEBI:132615 - orthosphenic acid
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ChEBI Name
orthosphenic acid
ChEBI ID
CHEBI:132615
Definition
A tricyclic diterpenoid having formula C
30
H
48
O
5
, originally isolated from the bark of
Tripterygium wilfordii
.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
qingping liu
Supplier Information
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Formula
C30H48O5
Net Charge
0
Average Mass
488.700
Monoisotopic Mass
488.35017
InChI
InChI=1S/C30H48O5/c1-
18-
29-
8-
7-
19-
26(4,20(29)
15-
22(31)
30(18,34)
35-
17-
29)
12-
14-
28(6)
21-
16-
25(3,23(32)
33)
10-
9-
24(21,2)
11-
13-
27(19,28)
5/h18-
22,31,34H,7-
17H2,1-
6H3,(H,32,33)
/t18-
,19+,20+,21-
,22-
,24-
,25-
,26-
,27-
,28+,29+,30-
/m1/s1
InChIKey
JPAXVSRGFJVPEU-XCIUXINDSA-N
SMILES
C[C@H]
1[C@]
2(O)
[C@@H]
(C[C@]
3([C@]
4([C@]
(CC[C@]
13CO2)
([C@]
5(CC[C@]
6(CC[C@@]
(C[C@]
6([C@@]
5(CC4)
C)
[H]
)
(C)
C(=O)
O)
C)
C)
[H]
)
C)
[H]
)
O
Metabolite of Species
Details
Microtropis triflora
(NCBI:txid1089421)
See:
PubMed
Tripterygium wilfordii
(NCBI:txid458696)
Found in bark
(BTO:0001301)
. See:
PubMed
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
orthosphenic acid (
CHEBI:132615
)
has parent hydride
friedelane (
CHEBI:71575
)
orthosphenic acid (
CHEBI:132615
)
is a
cyclic hemiketal (
CHEBI:59780
)
orthosphenic acid (
CHEBI:132615
)
is a
diol (
CHEBI:23824
)
orthosphenic acid (
CHEBI:132615
)
is a
hexacyclic triterpenoid (
CHEBI:70994
)
orthosphenic acid (
CHEBI:132615
)
is a
hydroxy monocarboxylic acid (
CHEBI:35868
)
IUPAC Name
(2
R
,3
R
,5a
R
,7a
S
,7b
R
,9a
S
,12
R
,13a
R
,13b
S
,15a
R
,15b
S
,16
R
)-
2,3-
dihydroxy-
7b,9a,12,13b,15a,16-
hexamethylicosahydro-
5
H
-
3,5a-
methanochryseno[2,1-
c
]oxepine-
12-
carboxylic acid
Manual Xrefs
Databases
20056194
PubChem
C00037588
KNApSAcK
View more database links
Registry Numbers
Types
Sources
7836089
Reaxys Registry Number
Reaxys
86632-20-4
CAS Registry Number
ChemIDplus
Citations
Types
Sources
17972583
PubMed citation
Europe PMC
2534610
PubMed citation
Europe PMC
338605
Chinese Abstracts citation
Europe PMC
Last Modified
23 November 2016