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Q6B : Summary
Code 
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Q6B
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One-letter code
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X
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Molecule name
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[(6~{S},7~{S},9~{Z},12~{R})-12-[(~{Z},2~{S},6~{R},7~{R},9~{R})-4,6-dimethyl-7,9-bis(oxidanyl)dec-4-en-2-yl]-7,9-dimethyl-2-oxidanylidene-1-oxacyclododec-9-en-6-yl] (2~{E},4~{E},6~{E},8~{E},10~{E},12~{S},13~{S},15~{S})-4,6,10-trimethyl-12,13,15-tris(oxidanyl)hexadeca-2,4,6,8,10-pentaenoate
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Systematic names
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Formula
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C44 H70 O9
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Formal charge
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0
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Molecular weight
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743.021 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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CACTVS |
3.385 |
C[CH](O)C[CH](O)[CH](C)C=C(C)C[CH](C)[CH]1CC=C(C)C[CH](C)[CH](CCCC(=O)O1)OC(=O)C=CC(C)=CC(C)=CC=CC(C)=C[CH](O)[CH](O)C[CH](C)O |
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SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1CC(=CCC(OC(=O)CCCC1OC(=O)C=CC(=CC(=CC=CC(=CC(C(CC(C)O)O)O)C)C)C)C(C)CC(=CC(C)C(CC(C)O)O)C)C |
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Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](O)C[C@@H](O)[C@H](C)\C=C(C)/C[C@H](C)[C@H]1C\C=C(C)/C[C@H](C)[C@H](CCCC(=O)O1)OC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O |
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Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@H]1C/C(=C\C[C@@H](OC(=O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C/C=C/C(=C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)[C@@H](C)C/C(=C\[C@@H](C)[C@@H](C[C@@H](C)O)O)/C)/C |
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IUPAC InChI | InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17-,32-23-/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1 |
IUPAC InChI key | WKTLNJXZVDLRTJ-RTCFGNHXSA-N |
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wwPDB Information |
Atom count
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123 (53 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2020-05-22
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Last modified at
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2020-07-17
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Status
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Released
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Obsoleted
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Not Assigned
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Protein Data Bank 
