Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

I8E : Summary

Code

I8E

One-letter code

X

Molecule name

Tetrahydrocannabivarin

Systematic names

ProgramVersionName
ACDLabs 12.01 (6aR,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol
OpenEye OEToolkits 2.0.7 (6~{a}~{R},10~{a}~{R})-6,6,9-trimethyl-3-propyl-6~{a},7,8,10~{a}-tetrahydrobenzo[c]chromen-1-ol

Formula

C19 H26 O2

Formal charge

0

Molecular weight

286.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCc1cc2OC(C)(C)C3CCC(C)=CC3c2c(O)c1
SMILES CACTVS 3.385 CCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)Oc2c1
SMILES OpenEye OEToolkits 2.0.7 CCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O
Canonical SMILES CACTVS 3.385 CCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O

IUPAC InChI

InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1

IUPAC InChI key

ZROLHBHDLIHEMS-HUUCEWRRSA-N
I8E

wwPDB Information

Atom count

47 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-04

Last modified at

2023-08-18

Status

Released

Obsoleted

Not Assigned