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Details

Stereochemistry ABSOLUTE
Molecular Formula C54H88O23
Molecular Weight 1105.2648
Optical Activity UNSPECIFIED
Defined Stereocenters 29 / 29
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PRIMULIC ACID

SMILES

C[C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(O1)O[C@]2([H])[C@]([H])([C@]([H])([C@@]([H])(C(=O)O)O[C@@]2([H])O[C@@]3([H])CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C6[C@]7([H])CC(C)(C)CC[C@]7(CO)[C@@]([H])(C[C@]65C)O)C3(C)C)O[C@@]8([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(CO[C@@]9([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(CO)O9)O)O)O)O8)O)O)O)O)O)O)O

InChI

InChIKey=LDPKDIVFHXKSCE-PCVCHNHVSA-N
InChI=1S/C54H88O23/c1-22-31(58)34(61)38(65)46(71-22)76-42-40(67)41(75-47-39(66)36(63)33(60)26(73-47)20-70-45-37(64)35(62)32(59)25(19-55)72-45)43(44(68)69)77-48(42)74-30-12-13-51(6)27(50(30,4)5)11-14-52(7)28(51)10-9-23-24-17-49(2,3)15-16-54(24,21-56)29(57)18-53(23,52)8/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69)/t22-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33-,34+,35-,36-,37+,38+,39+,40-,41+,42+,43-,45+,46-,47-,48+,51-,52+,53+,54+/m0/s1

HIDE SMILES / InChI

Molecular Formula C54H88O23
Molecular Weight 1105.2648
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 29 / 29
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 09:05:34 UTC 2021
Edited
by admin
on Sat Jun 26 09:05:34 UTC 2021
Record UNII
9L8V879R7J
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PRIMULIC ACID
Common Name English
NSC-409073
Code English
.BETA.-D-GALACTOPYRANOSIDURONIC ACID, (3.BETA.,16.ALPHA.)-16,28-DIHYDROXYOLEAN-12-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-.BETA.-D-GALACTOPYRANOSYL-(1->4))-
Common Name English
GALACTOPYRANOSIDURONIC ACID, 16.ALPHA.,28-DIHYDROXYOLEAN-12-EN-3.BETA.-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-O-.BETA.-D-GALACTOPYRANOSYL-(1->4)-O-(.ALPHA.-L-RHAMNOPYRANOSYL-(1->2))-, .BETA.-D-
Common Name English
Code System Code Type Description
FDA UNII
9L8V879R7J
Created by admin on Sat Jun 26 09:05:34 UTC 2021 , Edited by admin on Sat Jun 26 09:05:34 UTC 2021
PRIMARY
CAS
53078-36-7
Created by admin on Sat Jun 26 09:05:34 UTC 2021 , Edited by admin on Sat Jun 26 09:05:34 UTC 2021
PRIMARY
PUBCHEM
90474507
Created by admin on Sat Jun 26 09:05:34 UTC 2021 , Edited by admin on Sat Jun 26 09:05:34 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT
SALT/SOLVATE -> PARENT