Marvin  08061016172D          

 16 15  0  0  0  0            999 V2000
    3.8598    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7164   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <ID>
CHEBI:59958

> <NAME>
(3S,6E)-nerolidol

> <DEFINITION>
A (6E)-nerolidol in which the hydroxy group at positon 3 adopts an S-configuration.

> <STAR>
3

> <SYNONYM>
(S-(E))-3,7,11-trimethyldodeca-1,6,10-trien-3-ol; (3S,6E)-Nerolidol; (3S,6E)-nerolidol

> <IUPAC_NAME>
(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

> <FORMULA>
C15H26O

> <MASS>
222.36630

> <MONOISOTOPIC_MASS>
222.19837

> <CHARGE>
0

> <SMILES>
CC(C)=CCC\C(C)=C\CC[C@](C)(O)C=C

> <INCHI>
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1

> <INCHIKEY>
FQTLCLSUCSAZDY-ATGUSINASA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5248349

> <CAS_REGISTRY_NUMBER>
1119-38-6

> <CHEMIDPLUS>
1119-38-6

> <KEGG_COMPOUND_ACCESSION>
C09704

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0103010005

> <PUBMED_CITATION>
10482672; 30607684; 33362256

$$$$