Met004845: Neobonaspectin B
Metabolite Information
Name
Neobonaspectin B
IUPAC Name
2-[1-[3,5-dimethoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]phenyl]propan-2-yloxy]-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene
Molecular Formula
C34H44O9
Molecular Weight
596.7
Exact Mass
596.298533
SMILES
CC=CC1=CC(=C(C(=C1)OC)OC(C)CC2=CC(=C(C(=C2)OC)OC(C)CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC
InChIKey
BNSPYHAAXNQEMW-VAWYXSNFSA-N
InChI
InChI=1S/C34H44O9/c1-11-12-23-15-28(37-6)33(29(16-23)38-7)42-22(3)14-25-19-30(39-8)34(31(20-25)40-9)43-21(2)13-24-17-26(35-4)32(41-10)27(18-24)36-5/h11-12,15-22H,13-14H2,1-10H3/b12-11+
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Lignans, neolignans and related compounds
Class:
NA
Subclass:
NA
Crops containing this metabolite
cassava
maize
medicago
soybean
wheat
morus
s_miltiorrhiza
leonurus
adzuki_bean
chickpea
cowpea
ginger
lentil
mung_bean
pea
maize
medicago
soybean
wheat
morus
s_miltiorrhiza
leonurus
adzuki_bean
chickpea
cowpea
ginger
lentil
mung_bean
pea
Metabolite Spectrum Accession Label
MED08468p
MED04852n
MED04854n
MALB02116n
ADZ00078p
CHI00012p
CHI00554p
CHI00599p
COW00537p
GIN00817n
GIN01056n
GIN01391n
GIN01490n
LEN00814p
MUN00014p
PEA00241p
PEA00344p
PEA00542p
SMIL04436p
SMIL02996n
LEJAP03728p
LEJAP03358n
CA02522p
CA01813n
WT01933p
WT01702n
SY02145p
SY02022n
SY02023n
MZ02466p
MZ02235n
MED04852n
MED04854n
MALB02116n
ADZ00078p
CHI00012p
CHI00554p
CHI00599p
COW00537p
GIN00817n
GIN01056n
GIN01391n
GIN01490n
LEN00814p
MUN00014p
PEA00241p
PEA00344p
PEA00542p
SMIL04436p
SMIL02996n
LEJAP03728p
LEJAP03358n
CA02522p
CA01813n
WT01933p
WT01702n
SY02145p
SY02022n
SY02023n
MZ02466p
MZ02235n