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Zaragozic acid E

CAT: 0931-T35296-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T35296-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
151990-70-4
Target
Others
Related Pathways
Others
Bioactivity
Zaragozic acid E is a fungal metabolite.
Smiles
CC(CCCc1ccccc1)C=CCCC(=O)OC1C(O)C2(CCC=CC(C)CCCc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Molecular Formula
C40H50O12
Molecular Weight
722.82
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Zaragozic Acid E

zaragozic acid E has been reported in Leptodontidium trabinellum with data available.

CAS Number151990-70-4
PubChem CID90479444
IUPAC Name(1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-1-[(E,5R)-5-methyl-8-phenyloct-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Molecular FormulaC40H50O12
Molecular Weight722.8
XLogP6.7
Topological Polar Surface Area197
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count21
Heavy Atom Count52
Formal Charge0
Complexity1270
SMILES
C[C@H](CCCC1=CC=CC=C1)/C=C/CCC(=O)O[C@@H]2[C@H]([C@]3(O[C@@H]([C@]([C@@]2(O3)C(=O)O)(C(=O)O)O)C(=O)O)CC/C=C/[C@H](C)CCCC4=CC=CC=C4)O
InChI
InChI=1S/C40H50O12/c1-27(17-13-23-29-19-5-3-6-20-29)15-9-10-25-31(41)50-33-32(42)38(26-12-11-16-28(2)18-14-24-30-21-7-4-8-22-30)51-34(35(43)44)39(49,36(45)46)40(33,52-38)37(47)48/h3-9,11,15-16,19-22,27-28,32-34,42,49H,10,12-14,17-18,23-26H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)/b15-9+,16-11+/t27-,28-,32+,33+,34+,38-,39+,40-/m0/s1
InChIKey
HPNWHOBVFZEFCZ-IMGBLTPTSA-N
Chemical Structure
2D Structure
2D structure of Zaragozic Acid E
CAS: 151990-70-4
CID: 90479444
Formula: C40H50O12
MW: 722.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight722.8
XLogP36.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count21
Exact Mass722.33022703
Monoisotopic Mass722.33022703
Topological Polar Surface Area197 Ų
Heavy Atom Count52
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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