Mrv0541 04141412282D          

 30 34  0  0  0  0            999 V2000
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   -4.0270    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8149    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
 13  3  1  0  0  0  0
  3  4  1  0  0  0  0
 18 16  1  0  0  0  0
 16  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 22  1  0  0  0  0
 22 20  1  0  0  0  0
 18 22  1  0  0  0  0
  8 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 20  1  0  0  0  0
 20  9  1  0  0  0  0
 26 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  1  0  0  0
 11 26  1  0  0  0  0
 26 24  1  0  0  0  0
 28 12  1  0  0  0  0
 28 24  1  0  0  0  0
 13 15  1  1  0  0  0
 15 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 19  1  6  0  0  0
 20 21  1  6  0  0  0
 22 23  1  1  0  0  0
 24 25  1  1  0  0  0
 26 27  1  6  0  0  0
 28 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <ID>
CHEBI:27965

> <NAME>
conessine

> <DEFINITION>
A steroid alkaloid that is con-5-enine substituted by a N,N-dimethylamino group at position 3. It has been isolated from the plant species of the family Apocynaceae.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3853; CHEBI:23369

> <SYNONYM>
Roquessine; Neriine; Conessinum; Conessine

> <IUPAC_NAME>
N,N-dimethylcon-5-enin-3beta-amine

> <FORMULA>
C24H40N2; C24H40N2

> <MASS>
356.58780

> <MONOISOTOPIC_MASS>
356.31915

> <CHARGE>
0

> <SMILES>
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C

> <INCHI>
InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1

> <INCHIKEY>
GPLGAQQQNWMVMM-MYAJQUOBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4702160

> <CAS_REGISTRY_NUMBER>
546-06-5

> <REAXYS_REGISTRY_NUMBER>
4702160

> <CHEMIDPLUS>
546-06-5

> <KEGG_COMPOUND_ACCESSION>
C06545

> <KNAPSACK_ACCESSION>
C00002243

> <WIKIPEDIA_ACCESSION>
Conessine

> <PUBMED_CITATION>
15413865; 18683917; 20161899; 21834632; 23758861

$$$$