Marvin  09130609212D          

 34 38  0  0  0  0            999 V2000
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   -0.1299    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5588   -1.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4706    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    1.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9856    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  9 23  1  0  0  0  0
 12  9  1  0  0  0  0
  7 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  6  0  0  0
 22 14  1  1  0  0  0
 21 16  1  1  0  0  0
 20 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 34  1  6  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 25 21  1  0  0  0  0
 24 25  1  0  0  0  0
  8 28  1  1  0  0  0
 23 31  1  6  0  0  0
 20 30  1  6  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
  9 29  1  1  0  0  0
 34 33  2  0  0  0  0
 34 32  1  0  0  0  0
M  END
> <ID>
CHEBI:4648

> <NAME>
hop-22(29)-ene

> <DEFINITION>
A triterpene consisting of hopane having a C=C double bond at the 22(29)-position.

> <STAR>
3

> <SYNONYM>
hop-22(29)-ene; Hop-22(29)-ene; Diploptene; A'-neogammacer-22(29)-ene; 22(29)-Hopene

> <IUPAC_NAME>
hop-22(29)-ene

> <FORMULA>
C30H50

> <MASS>
410.71800

> <MONOISOTOPIC_MASS>
410.39125

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)=C

> <INCHI>
InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1

> <INCHIKEY>
HHXYJYBYNZMZKX-PYQRSULMSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2419865

> <CAS_REGISTRY_NUMBER>
1615-91-4

> <REAXYS_REGISTRY_NUMBER>
2419865

> <CHEMIDPLUS>
1615-91-4

> <KEGG_COMPOUND_ACCESSION>
C06310

> <PUBMED_CITATION>
11377875; 11537761; 7550095; 8839970

$$$$