Mrv0541 04221416112D          

 32 34  0  0  0  0            999 V2000
    2.4548   -0.2974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4548   -1.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7402    0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -1.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1692    0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692   -1.5349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2234    0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    0.5276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982   -1.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -1.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692   -2.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -2.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836   -3.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -3.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -5.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -6.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270   -6.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270   -7.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -7.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -6.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -7.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -6.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -6.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7415   -6.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  1  0  0  0
  8 14  1  1  0  0  0
  8 15  1  0  0  0  0
  2 16  1  6  0  0  0
 10 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 26 25  1  0  0  0  0
 24 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 25 32  2  0  0  0  0
M  END
> <ID>
CHEBI:78306

> <NAME>
ambrein

> <DEFINITION>
A triterpenoid alcohol that is a constituent of ambergris, an intestinal secretion of the sperm whale Physeter catodon.

> <STAR>
3

> <SYNONYM>
1-(6-(2,2-Dimethyl-6-methylenecyclohexyl)-4-methylhex-3-enyl)decahydro-2,5,5,8a-tetramethyl-2-naphthol

> <IUPAC_NAME>
(1R,2R,4aS,8aS)-1-{(3E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-en-1-yl}-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol

> <FORMULA>
C30H52O

> <MASS>
428.73330

> <MONOISOTOPIC_MASS>
428.40182

> <CHARGE>
0

> <SMILES>
C\C(CCC1C(=C)CCCC1(C)C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C

> <INCHI>
InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24?,25-,26+,29-,30+/m0/s1

> <INCHIKEY>
BIADSXOKHZFLSN-YUOBBQQMSA-N

> <CAS_REGISTRY_NUMBER>
473-03-0

> <REAXYS_REGISTRY_NUMBER>
3655411

> <CHEMIDPLUS>
473-03-0

> <WIKIPEDIA_ACCESSION>
Ambrein

> <AGRICOLA_CITATION>
IND44599608

> <PUBMED_CITATION>
11758796; 1479744; 1809819; 9533428

$$$$