KEGG   COMPOUND: C19317
Entry
C19317                      Compound                               
Name
Allyl isothiocyanate;
Mustard oil
Formula
C4H5NS
Exact mass
99.0143
Mol weight
99.16
Structure
Remark
Same as: D02818
Pathway
map04750  Inflammatory mediator regulation of TRP channels
Other DBs
CAS: 57-06-7
PubChem: 124489989
ChEBI: 73224
PDB-CCD: UL9[PDBj]
LinkDB
KCF data

ATOM        6
            1   C2b C    26.5300  -15.9600
            2   C1b C    27.7200  -16.6600
            3   N2b N    28.9100  -15.9600
            4   C2a C    25.2700  -16.6600
            5   C0  C    30.1700  -16.6600
            6   S0  S    31.3600  -17.3600
BOND        5
            1     1   2 1
            2     2   3 1
            3     4   1 2
            4     3   5 2
            5     5   6 2

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