COMPOUND: C10403
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Entry
C10403 Compound
Name
Supinine;
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aS-(7(2R*,3S*),7aR*))-
Formula
C15H25NO4
Exact mass
283.1784
Mol weight
283.3633
Structure
Mol file
KCF file
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Brite
Phytochemical compounds [BR:
br08003
]
Alkaloids
Alkaloids derived from ornithine
Pyrrolizidine alkaloids
C10403 Supinine
BRITE hierarchy
Other DBs
CAS:
551-58-6
PubChem:
12589
ChEBI:
9361
KNApSAcK:
C00002121
3DMET:
B03816
NIKKAJI:
J4.482B
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All DBs
KCF data
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ATOM 20
1 C1y C 24.1489 -19.1436
2 C2y C 25.3910 -18.6711
3 N1y N 24.1256 -20.5431
4 C1x C 22.7202 -18.7645
5 C2x C 26.2483 -19.7675
6 C1b C 25.3910 -17.2658
7 C1x C 25.4668 -20.9280
8 C1x C 22.8193 -21.0272
9 C1x C 21.9387 -19.9366
10 O7a O 26.5982 -16.5602
11 C7a C 27.8053 -17.2600
12 C1d C 29.0182 -16.5543
13 O6a O 27.7994 -18.6595
14 C1c C 29.0125 -15.1547
15 C1c C 30.2313 -17.2541
16 O1a O 30.2455 -15.6851
17 C1a C 30.2196 -14.4492
18 C1a C 27.7937 -14.4549
19 C1a C 31.4383 -16.5426
20 O1a O 30.2196 -18.6537
BOND 21
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 2
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 1
9 6 10 1
10 10 11 1
11 11 12 1
12 11 13 2
13 12 14 1 #Down
14 12 15 1
15 12 16 1 #Up
16 14 17 1
17 14 18 1
18 15 19 1
19 15 20 1 #Up
20 5 7 1
21 8 9 1
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