Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:66784 - Protoxylocarpin E
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
Protoxylocarpin E
ChEBI ID
CHEBI:66784
Definition
A natural product found in
Xylocarpus granatum
.
Stars
This entity has been manually annotated by a third party.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C35H52O9
Net Charge
0
Average Mass
616.78200
Monoisotopic Mass
616.36113
InChI
InChI=1S/C35H52O9/c1-
18(36)
42-
23-
17-
34(8)
21(20-
15-
22(44-
30(20)
41-
10)
29(39)
32(5,6)
40)
11-
12-
24(34)
35(9)
27(43-
19(2)
37)
16-
25-
31(3,4)
26(38)
13-
14-
33(25,7)
28(23)
35/h12-
14,20-
23,25,27-
30,39-
40H,11,15-
17H2,1-
10H3/t20-
,21-
,22+,23+,25-
,27+,28+,29+,30+,33-
,34-
,35+/m0/s1
InChIKey
VLHOBEFYZZUNTQ-CHMNAIGGSA-N
SMILES
[H]
[C@@]
1(C[C@]
([H]
)
([C@H]
(OC)
O1)
[C@]
1([H]
)
CC=C2[C@@]
1(C)
C[C@@H]
(OC(C)
=O)
[C@@]
1([H]
)
[C@@]
2(C)
[C@@H]
(C[C@@]
2([H]
)
C(C)
(C)
C(=O)
C=C[C@]
12C)
OC(C)
=O)
[C@@H]
(O)
C(C)
(C)
O
Metabolite of Species
Details
Xylocarpus granatum
(NCBI:txid241841)
Found in rind
(BTO:0001184)
. Dried fruit rinds See:
DOI
Roles Classification
Biological Role
(s):
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
Protoxylocarpin E (
CHEBI:66784
)
has role
metabolite (
CHEBI:25212
)
Protoxylocarpin E (
CHEBI:66784
)
is a
limonoid (
CHEBI:39434
)
Last Modified
22 September 2014
General Comment
2014-10-17
Suggested Classification: ISA:bile acid(CHEBI:3098); ISA:steroid ester(CHEBI:47880); ISA:3-oxo steroid(CHEBI:47788); ISA:3-oxo Delta(1)-steroid(CHEBI:20156); ISA:hydroxy steroid(CHEBI:35350); ISA:steroid(CHEBI:35341); ISA:monosaccharide(CHEBI:35381); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:oxolanes(CHEBI:26912); ISA:tertiary alcohol(CHEBI:26878); ISA:cyclic ketone(CHEBI:3992); ISA:secondary alcohol(CHEBI:35681); ISA:carboxylic ester(CHEBI:33308); ISA:polyol(CHEBI:26191); ISA:acetal(CHEBI:59769); ISA:organonitrogen compound(CHEBI:35352);