Mol:FL7AAAGL0072
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
68 74 0 0 0 0 0 0 0 0999 V2000
2.1001 1.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1001 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 1.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 1.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 1.6332 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
5.7345 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4490 1.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1635 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1635 2.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4490 2.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7345 2.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8037 2.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5201 1.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -0.7795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6082 0.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7203 0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 1.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4964 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6162 1.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1690 1.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 0.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5195 -1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2147 -2.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8273 -1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6362 -1.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9411 -1.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3284 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2855 -2.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 -2.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7829 -2.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8519 -1.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0585 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4705 3.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0585 3.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3257 3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 3.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 3.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 2.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 2.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7996 3.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3205 2.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9078 2.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1095 2.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3160 2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7286 2.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5270 2.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6839 3.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1638 3.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8037 2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3565 2.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2810 1.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 -3.7701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7670 -2.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0599 -2.5235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4867 -2.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4994 -1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7922 -1.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2191 -1.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6 1 2 0 0 0 0
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65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 40 1 0 0 0 0
S SKP 8
ID FL7AAAGL0072
KNApSAcK_ID C00014851
NAME Pelargonidin 3-(6-(malonyl)glucoside)-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside)
CAS_RN 215237-92-6
FORMULA C43H47O25
EXACTMASS 963.2406420539999
AVERAGEMASS 963.8182800000001
SMILES c(c6)(c(c(c7)ccc(c7)O)[o+1]c(c26)cc(OC(C(O)3)OC(COC(c(c5)ccc(c5)OC(C(O)4)OC(CO)C(C(O)4)O)=O)C(O)C(O)3)cc2O)OC(O1)C(C(O)C(C1COC(=O)CC(O)=O)O)O
M END
