Summary

IMPPAT Phytochemical identifier: IMPHY004149

Phytochemical name: (2S,6S,7aR)-2-[(2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-

Synonymous chemical names:
chrysanthemaxanthin, chrysanthemexanthin

External chemical identifiers:
CID:101298745

---

Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(/[C@@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@H](CC1(C)C)O)C)C

InChI:
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20-/t33-,34+,35+,36+,40-/m1/s1

InChIKey:
JRHJXXLCNATYLS-YYKJXEQTSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=C/[C@@H]C=C[C@@]O5)C)C[C@H]CC6C)C)))O)))))))C)))))/C))))))/C=C/C=C/C=C/[C@H]C=C[C@H]CC6C)C)))O)))C)))))C

Functional groups:
C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C, CC(C)=CC, CO, COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(C=CC=CC=CC=CC1C=C2CCCCC2O1)=CC=CC=CC=CC1C=CCCC1

Scaffold Graph/Node level:
C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Tetraterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

NP Classifier Class: Carotenoids (C40, β-ε)

NP-Likeness score: 2.429

---

Chemical structure download