Primulic acid

CAS Registry Number®

53078-36-7
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CAS Name

Primulic acid

Molecular Formula

C54H88O23

Molecular Mass

1105.26

Cite this Page

Primulic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=53078-36-7 (retrieved 2024-06-18) (CAS RN: 53078-36-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=LDPKDIVFHXKSCE-PCVCHNHVSA-N

SMILES

C[C@]12[C@@]3(C)C([C@]4([C@@](CO)([C@H](O)C3)CCC(C)(C)C4)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)(C(C)(C)[C@@H](O[C@H]6[C@H](O[C@H]7[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O7)[C@@H](O)[C@@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]8O)[C@@H](C(O)=O)O6)CC5)[H])[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(CO)C(O)CC54C)C2(C)C)C(OC7OC(C)C(O)C(O)C7O)C(O)C1OC8OC(COC9OC(CO)C(O)C(O)C9O)C(O)C(O)C8O

Other Names for this Substance

  • β-D-Galactopyranosiduronic acid, (3β,16α)-16,28-dihydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→6)-β-D-galactopyranosyl-(1→4)]-
  • Galactopyranosiduronic acid, 16α,28-dihydroxyolean-12-en-3β-yl O-β-D-glucopyranosyl-(1→6)-O-β-D-galactopyranosyl-(1→4)-O-[α-L-rhamnopyranosyl-(1→2)]-, β-D-
  • (3β,16α)-16,28-Dihydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[O-β-D-glucopyranosyl-(1→6)-β-D-galactopyranosyl-(1→4)]-β-D-galactopyranosiduronic acid
  • Primulic acid
  • NSC 409073

Deleted or Replaced CAS Registry Numbers

11021-59-3, 11120-20-0, 911199-31-0

CAS INSIGHTSTM
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