Showing NP-Card for gummiferaoside C (NP0032715)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:26:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032715 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | gummiferaoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | gummiferaoside C is found in Albizia coriaria and Albizia gummifera. It was first documented in 2007 (Cao, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032715 (gummiferaoside C)
Mrv1652306202101263D
341354 0 0 0 0 999 V2000
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3.0774 3.6922 -3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 1 2 3 0 0 0
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108279 1 0 0 0 0
107276 1 6 0 0 0
110281 1 0 0 0 0
M END
3D MOL for NP0032715 (gummiferaoside C)
RDKit 3D
341354 0 0 0 0 0 0 0 0999 V2000
-3.4191 8.1851 -5.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2521 6.8665 -5.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 5.8666 -5.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5580 6.5167 -4.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 5.1301 -3.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3054 6.0132 -2.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6978 5.1975 -1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 5.2966 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3898 6.2534 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 4.3846 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 4.4626 0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9421 3.4386 0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5066 2.3440 1.2641 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4436 1.1690 0.9337 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8636 -0.1953 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7701 1.3704 1.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8586 1.6088 2.8514 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5155 0.4478 3.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5905 -0.4326 3.9786 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5766 -0.7018 2.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2014 0.1864 5.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4799 0.5329 5.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8646 -1.7664 4.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2771 0.1674 11.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 0.6960 10.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 0.2298 9.6537 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3607 1.2199 9.2859 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3970 3.0488 7.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0143 2.1396 6.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 2.7747 6.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 2.4313 6.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0135 1.3555 7.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6244 3.1858 5.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7691 3.2199 6.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 3.7876 4.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1433 4.6252 3.9867 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1106 3.7511 3.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4220 2.9334 2.0340 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1171 1.5217 2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0368 1.1580 3.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2094 0.7112 2.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9796 -0.6777 2.8560 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1185 -1.2033 3.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3568 -1.1567 2.8319 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2290 0.0218 3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5487 -0.0341 2.7545 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1817 -1.1566 1.3064 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3760 -1.6243 0.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9923 -2.0423 0.9568 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9214 -2.1425 -0.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6909 -1.4534 1.5346 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7612 -2.5282 1.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9645 -2.8721 0.6242 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6000 -2.6122 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8546 -3.7798 1.2880 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4939 -3.3149 1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -4.6647 0.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9578 -5.8345 0.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1783 -6.3721 -0.7204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9721 -6.9831 -0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9421 -7.4111 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0754 -8.5344 -2.0737 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6377 -9.0795 -3.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9892 -7.4307 -1.5074 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.4566 -4.3886 -0.6010 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 3.5828 1.6135 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1271 5.1148 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3886 5.6616 3.0835 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2479 6.9403 2.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0430 6.0708 3.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 2.9061 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 2.1374 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 1.1032 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 0.7103 -1.6035 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1430 -0.1681 -2.6909 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1991 -1.0078 -3.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 -1.2661 -2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
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66231 1 6
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108279 1 0
107276 1 6
110281 1 0
M END
3D SDF for NP0032715 (gummiferaoside C)
Mrv1652306202101263D
341354 0 0 0 0 999 V2000
-3.4191 8.1851 -5.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2521 6.8665 -5.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 5.8666 -5.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.3054 6.0132 -2.5888 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6978 5.1975 -1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3898 6.2534 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 4.3846 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 4.4626 0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8636 -0.1953 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0143 2.1396 6.8862 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2368 2.7747 6.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 2.4313 6.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0135 1.3555 7.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6244 3.1858 5.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7691 3.2199 6.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 3.7876 4.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1433 4.6252 3.9867 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1106 3.7511 3.1702 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4220 2.9334 2.0340 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1171 1.5217 2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0368 1.1580 3.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2094 0.7112 2.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9796 -0.6777 2.8560 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1185 -1.2033 3.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.1817 -1.1566 1.3064 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.9923 -2.0423 0.9568 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.6909 -1.4534 1.5346 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7612 -2.5282 1.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9645 -2.8721 0.6242 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.8546 -3.7798 1.2880 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4939 -3.3149 1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -4.6647 0.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.1271 5.1148 1.6457 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3886 5.6616 3.0835 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2479 6.9403 2.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0430 6.0708 3.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 2.9061 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 2.1374 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9748 1.1032 -0.4559 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.1991 -1.0078 -3.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0979 -4.5091 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3354 3.3527 2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 5.4760 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1985 5.5352 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4066 7.4071 3.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7620 7.6812 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2325 6.7225 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 6.4090 4.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5760 6.8917 3.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 5.2401 3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 2.1598 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 0.2174 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0076 1.4174 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6871 0.0578 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9881 -1.3936 -2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7356 -1.8795 -3.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 -0.4572 -4.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 -0.9450 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8709 -2.1346 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 -2.5969 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4287 -2.0238 -3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2031 -0.2996 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 -1.9877 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 -4.6232 -4.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 -1.9085 -5.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3401 -3.2872 -6.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2649 -5.4165 -5.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 -4.7053 -8.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 -3.0606 -9.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1978 -2.1317 -8.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0668 -2.2563 -9.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 -3.6284 -7.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 -2.5925 -6.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3881 -5.8958 -6.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1888 -3.8941 -5.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 -4.8580 -4.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 -7.1589 -6.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6330 -3.1093 -6.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3307 -3.9711 -3.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 -1.5779 -4.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 -0.4718 -5.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5825 -0.5880 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5976 -1.1267 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 -3.6544 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3629 -4.3071 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4619 -3.5114 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 -5.8489 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6464 -5.0437 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3984 -6.2469 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8919 -4.8187 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0946 -5.8833 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5897 -2.6282 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6924 -3.2503 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8565 1.0049 -5.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 1.6900 -5.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5431 -0.0592 -5.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5729 1.9806 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 2.8930 -3.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9576 1.9262 -2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 0.1130 -4.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 2.7194 -4.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 1.8838 -4.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8457 3.1791 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0774 3.6922 -3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4973 1.3170 -4.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5190 2.4302 -3.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4261 0.7620 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3073 4.8894 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 4.8741 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0346 4.3105 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5837 1.1568 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4704 2.3251 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2314 2.1734 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6668 3.9208 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2207 -0.4665 11.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7442 -1.0716 8.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1518 -2.8164 11.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 -0.4029 12.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9948 2.9130 4.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7433 3.8832 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 3.7370 2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 2.0412 3.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7220 4.0901 -6.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4977 4.0589 -8.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8241 6.0421 -9.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4229 4.6194 -10.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0947 5.2232 -10.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8936 2.9092 -9.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3425 1.1524 -10.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3808 1.6946 -7.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8361 0.9116 -8.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2312 2.8161 -7.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5080 1.0848 -5.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
126123 1 0 0 0 0
25 24 1 0 0 0 0
123122 1 0 0 0 0
24 23 1 0 0 0 0
122121 1 0 0 0 0
28 29 2 0 0 0 0
126127 1 0 0 0 0
26 27 1 0 0 0 0
128129 1 0 0 0 0
23 19 1 0 0 0 0
130131 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 3 0 0 0
19 18 1 6 0 0 0
3 4 1 0 0 0 0
19 20 1 0 0 0 0
124125 1 0 0 0 0
154153 1 0 0 0 0
121120 1 0 0 0 0
154162 1 0 0 0 0
162160 1 0 0 0 0
10 8 1 0 0 0 0
160158 1 0 0 0 0
8 7 2 0 0 0 0
158156 1 0 0 0 0
7 6 1 0 0 0 0
35145 1 0 0 0 0
145147 1 0 0 0 0
147 31 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
31 30 1 0 0 0 0
147148 1 0 0 0 0
145146 1 0 0 0 0
97 98 1 0 0 0 0
156155 1 0 0 0 0
6 5 1 0 0 0 0
17149 1 0 0 0 0
100119 1 0 0 0 0
97 96 1 0 0 0 0
98132 1 0 0 0 0
132135 1 0 0 0 0
94 96 1 0 0 0 0
94135 1 0 0 0 0
119117 1 0 0 0 0
117115 1 0 0 0 0
115102 1 0 0 0 0
102101 1 0 0 0 0
94 93 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
93138 1 0 0 0 0
101100 1 0 0 0 0
115116 1 0 0 0 0
117118 1 0 0 0 0
93 92 1 0 0 0 0
138140 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
90140 1 0 0 0 0
119120 1 0 0 0 0
149151 1 0 0 0 0
103104 1 0 0 0 0
90 85 1 0 0 0 0
140142 1 0 0 0 0
142143 1 0 0 0 0
143 51 1 0 0 0 0
85 51 1 0 0 0 0
151 13 1 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
13 12 1 0 0 0 0
151152 1 0 0 0 0
85 86 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
49 87 1 0 0 0 0
87 86 1 0 0 0 0
98 99 1 0 0 0 0
149150 1 0 0 0 0
94 95 1 6 0 0 0
138139 1 6 0 0 0
155154 1 0 0 0 0
132133 1 6 0 0 0
72 79 1 0 0 0 0
87 88 1 6 0 0 0
79 77 1 0 0 0 0
49 48 1 0 0 0 0
77 75 1 0 0 0 0
87 89 1 0 0 0 0
75 74 1 0 0 0 0
143144 1 0 0 0 0
74 73 1 0 0 0 0
140141 1 6 0 0 0
73 72 1 0 0 0 0
132134 1 0 0 0 0
75 76 1 0 0 0 0
51 52 1 1 0 0 0
77 78 1 0 0 0 0
48 46 1 0 0 0 0
79 80 1 0 0 0 0
46 44 1 0 0 0 0
17 18 1 0 0 0 0
44 43 2 0 0 0 0
72 71 1 0 0 0 0
43 42 1 0 0 0 0
10 11 2 0 0 0 0
42 41 1 0 0 0 0
158159 1 0 0 0 0
46 47 2 0 0 0 0
8 9 1 0 0 0 0
44 45 1 0 0 0 0
160161 1 0 0 0 0
41 37 1 0 0 0 0
5 3 1 0 0 0 0
37 39 1 0 0 0 0
162163 1 0 0 0 0
39 40 2 3 0 0 0
37 36 1 1 0 0 0
3 2 1 0 0 0 0
37 38 1 0 0 0 0
2 1 2 3 0 0 0
3153 1 6 0 0 0
70 81 1 0 0 0 0
81 83 1 0 0 0 0
83 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 70 1 0 0 0 0
66 65 1 0 0 0 0
55 64 1 0 0 0 0
64 62 1 0 0 0 0
62 60 1 0 0 0 0
60 57 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
54 52 1 0 0 0 0
52 53 2 0 0 0 0
58 59 1 0 0 0 0
81 82 1 0 0 0 0
121130 1 0 0 0 0
30 28 1 0 0 0 0
130128 1 0 0 0 0
28 26 1 0 0 0 0
128126 1 0 0 0 0
105113 1 0 0 0 0
113111 1 0 0 0 0
111109 1 0 0 0 0
109107 1 0 0 0 0
107106 1 0 0 0 0
106105 1 0 0 0 0
111112 1 0 0 0 0
113114 1 0 0 0 0
26 25 2 0 0 0 0
109110 1 0 0 0 0
12 10 1 0 0 0 0
156157 1 0 0 0 0
14 15 1 0 0 0 0
123124 1 0 0 0 0
102103 1 0 0 0 0
100 99 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
83 84 1 0 0 0 0
35 36 1 0 0 0 0
32 33 1 0 0 0 0
57 58 1 0 0 0 0
55 54 1 0 0 0 0
107108 1 0 0 0 0
105104 1 0 0 0 0
159337 1 0 0 0 0
154331 1 1 0 0 0
158336 1 6 0 0 0
160338 1 1 0 0 0
161339 1 0 0 0 0
162340 1 6 0 0 0
163341 1 0 0 0 0
157333 1 0 0 0 0
157334 1 0 0 0 0
157335 1 0 0 0 0
156332 1 1 0 0 0
7174 1 0 0 0 0
6172 1 0 0 0 0
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5170 1 0 0 0 0
5171 1 0 0 0 0
9175 1 0 0 0 0
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9177 1 0 0 0 0
2166 1 0 0 0 0
1164 1 0 0 0 0
1165 1 0 0 0 0
4167 1 0 0 0 0
4168 1 0 0 0 0
4169 1 0 0 0 0
17183 1 6 0 0 0
13178 1 6 0 0 0
151329 1 6 0 0 0
152330 1 0 0 0 0
149327 1 1 0 0 0
150328 1 0 0 0 0
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15181 1 0 0 0 0
15182 1 0 0 0 0
14179 1 6 0 0 0
114285 1 0 0 0 0
131301 1 0 0 0 0
121291 1 6 0 0 0
126296 1 6 0 0 0
127297 1 0 0 0 0
128298 1 6 0 0 0
129299 1 0 0 0 0
130300 1 6 0 0 0
124293 1 0 0 0 0
124294 1 0 0 0 0
123292 1 1 0 0 0
125295 1 0 0 0 0
100271 1 1 0 0 0
115286 1 6 0 0 0
116287 1 0 0 0 0
117288 1 1 0 0 0
118289 1 0 0 0 0
119290 1 1 0 0 0
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72237 1 6 0 0 0
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76241 1 0 0 0 0
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78243 1 0 0 0 0
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74238 1 0 0 0 0
74239 1 0 0 0 0
84249 1 0 0 0 0
70236 1 6 0 0 0
66231 1 6 0 0 0
69233 1 0 0 0 0
69234 1 0 0 0 0
69235 1 0 0 0 0
68232 1 1 0 0 0
83248 1 1 0 0 0
81246 1 6 0 0 0
82247 1 0 0 0 0
25194 1 0 0 0 0
24192 1 0 0 0 0
24193 1 0 0 0 0
23190 1 0 0 0 0
23191 1 0 0 0 0
27195 1 0 0 0 0
27196 1 0 0 0 0
27197 1 0 0 0 0
21187 1 0 0 0 0
22188 1 0 0 0 0
22189 1 0 0 0 0
20184 1 0 0 0 0
20185 1 0 0 0 0
20186 1 0 0 0 0
35203 1 6 0 0 0
31198 1 1 0 0 0
147325 1 1 0 0 0
148326 1 0 0 0 0
145323 1 1 0 0 0
146324 1 0 0 0 0
33200 1 0 0 0 0
33201 1 0 0 0 0
33202 1 0 0 0 0
32199 1 6 0 0 0
97268 1 0 0 0 0
97269 1 0 0 0 0
98270 1 1 0 0 0
96266 1 0 0 0 0
96267 1 0 0 0 0
135308 1 6 0 0 0
136309 1 0 0 0 0
136310 1 0 0 0 0
137311 1 0 0 0 0
137312 1 0 0 0 0
93262 1 1 0 0 0
91259 1 0 0 0 0
92260 1 0 0 0 0
92261 1 0 0 0 0
142319 1 0 0 0 0
142320 1 0 0 0 0
143321 1 1 0 0 0
85250 1 1 0 0 0
50219 1 0 0 0 0
50220 1 0 0 0 0
49218 1 1 0 0 0
86251 1 0 0 0 0
86252 1 0 0 0 0
95263 1 0 0 0 0
95264 1 0 0 0 0
95265 1 0 0 0 0
139313 1 0 0 0 0
139314 1 0 0 0 0
139315 1 0 0 0 0
133302 1 0 0 0 0
133303 1 0 0 0 0
133304 1 0 0 0 0
88253 1 0 0 0 0
88254 1 0 0 0 0
88255 1 0 0 0 0
89256 1 0 0 0 0
89257 1 0 0 0 0
89258 1 0 0 0 0
144322 1 0 0 0 0
141316 1 0 0 0 0
141317 1 0 0 0 0
141318 1 0 0 0 0
134305 1 0 0 0 0
134306 1 0 0 0 0
134307 1 0 0 0 0
43214 1 0 0 0 0
42212 1 0 0 0 0
42213 1 0 0 0 0
41210 1 0 0 0 0
41211 1 0 0 0 0
45215 1 0 0 0 0
45216 1 0 0 0 0
45217 1 0 0 0 0
39207 1 0 0 0 0
40208 1 0 0 0 0
40209 1 0 0 0 0
38204 1 0 0 0 0
38205 1 0 0 0 0
38206 1 0 0 0 0
55221 1 1 0 0 0
60226 1 6 0 0 0
61227 1 0 0 0 0
62228 1 1 0 0 0
63229 1 0 0 0 0
64230 1 6 0 0 0
58223 1 0 0 0 0
58224 1 0 0 0 0
57222 1 6 0 0 0
59225 1 0 0 0 0
105275 1 1 0 0 0
109280 1 6 0 0 0
111282 1 6 0 0 0
112283 1 0 0 0 0
113284 1 1 0 0 0
108277 1 0 0 0 0
108278 1 0 0 0 0
108279 1 0 0 0 0
107276 1 6 0 0 0
110281 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032715
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]9([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]8([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]7([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@]6(C(=O)O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C113H178O50/c1-22-107(16,161-99-83(135)73(125)67(119)51(8)146-99)36-26-29-48(5)93(140)155-88-53(10)149-101(86(138)79(88)131)163-109(18,24-3)37-27-30-49(6)94(141)156-87-52(9)148-100(85(137)78(87)130)162-108(17,23-2)35-25-28-47(4)92(139)153-65-42-113(104(142)160-103-91(75(127)70(122)59(44-115)151-103)158-97-84(136)77(129)89(54(11)147-97)157-96-80(132)68(120)57(116)45-143-96)56(40-105(65,12)13)55-31-32-62-110(19)38-34-64(106(14,15)61(110)33-39-111(62,20)112(55,21)41-63(113)117)154-102-90(159-98-82(134)74(126)69(121)58(43-114)150-98)76(128)71(123)60(152-102)46-144-95-81(133)72(124)66(118)50(7)145-95/h22-24,28-31,50-54,56-91,95-103,114-138H,1-3,25-27,32-46H2,4-21H3/b47-28+,48-29+,49-30+/t50-,51+,52+,53+,54-,56-,57+,58+,59+,60+,61+,62-,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73-,74+,75-,76-,77-,78+,79+,80+,81-,82+,83+,84+,85+,86+,87+,88+,89-,90+,91+,95-,96-,97-,98-,99-,100-,101-,102-,103-,107+,108+,109+,110-,111+,112+,113+/m0/s1
> <INCHI_KEY>
MGIDRSGNPPWHNL-LUYKGKNPSA-N
> <FORMULA>
C113H178O50
> <MOLECULAR_WEIGHT>
2336.617
> <EXACT_MASS>
2335.138586732
> <JCHEM_ACCEPTOR_COUNT>
46
> <JCHEM_ATOM_COUNT>
341
> <JCHEM_AVERAGE_POLARIZABILITY>
237.6893124721409
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aS,10S,12aR,12bS,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <JCHEM_LOGP>
1.7743113450000036
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.879778934159996
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.511977726546604
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915747035102955
> <JCHEM_POLAR_SURFACE_AREA>
767.8600000000005
> <JCHEM_REFRACTIVITY>
560.0069000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aS,10S,12aR,12bS,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032715 (gummiferaoside C)
RDKit 3D
341354 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0032715 (gummiferaoside C)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -3.419 8.185 -5.810 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.252 6.867 -5.630 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.227 5.867 -5.025 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.558 6.517 -4.594 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.595 5.130 -3.811 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.305 6.013 -2.589 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.698 5.197 -1.478 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.457 5.297 -0.955 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.390 6.253 -1.402 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.009 4.385 0.146 0.00 0.00 C+0 HETATM 11 O UNK 0 0.084 4.463 0.685 0.00 0.00 O+0 HETATM 12 O UNK 0 -1.942 3.439 0.420 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.507 2.344 1.264 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.444 1.169 0.934 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.864 -0.195 1.295 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.770 1.370 1.440 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.859 1.609 2.851 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.515 0.448 3.591 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.590 -0.433 3.979 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.577 -0.702 2.826 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.201 0.186 5.219 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.480 0.533 5.425 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.865 -1.766 4.327 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.691 -2.873 5.003 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.793 -2.695 6.493 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.838 -3.002 7.394 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.517 -3.644 7.091 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.098 -2.601 8.806 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.196 -2.480 9.323 0.00 0.00 O+0 HETATM 30 O UNK 0 -2.914 -2.297 9.383 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.946 -1.709 10.705 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.427 -0.233 10.615 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.277 0.167 11.815 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.323 0.696 10.552 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.323 0.230 9.654 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.361 1.220 9.286 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.835 2.442 8.694 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.198 3.418 9.833 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.953 2.212 7.686 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.152 2.811 7.655 0.00 0.00 C+0 HETATM 41 C UNK 0 0.397 3.049 7.961 0.00 0.00 C+0 HETATM 42 C UNK 0 1.014 2.140 6.886 0.00 0.00 C+0 HETATM 43 C UNK 0 2.237 2.775 6.282 0.00 0.00 C+0 HETATM 44 C UNK 0 3.525 2.431 6.488 0.00 0.00 C+0 HETATM 45 C UNK 0 4.013 1.355 7.412 0.00 0.00 C+0 HETATM 46 C UNK 0 4.624 3.186 5.814 0.00 0.00 C+0 HETATM 47 O UNK 0 5.769 3.220 6.242 0.00 0.00 O+0 HETATM 48 O UNK 0 4.192 3.788 4.676 0.00 0.00 O+0 HETATM 49 C UNK 0 5.143 4.625 3.987 0.00 0.00 C+0 HETATM 50 C UNK 0 6.111 3.751 3.170 0.00 0.00 C+0 HETATM 51 C UNK 0 5.422 2.933 2.034 0.00 0.00 C+0 HETATM 52 C UNK 0 5.117 1.522 2.597 0.00 0.00 C+0 HETATM 53 O UNK 0 4.037 1.158 3.043 0.00 0.00 O+0 HETATM 54 O UNK 0 6.209 0.711 2.547 0.00 0.00 O+0 HETATM 55 C UNK 0 5.980 -0.678 2.856 0.00 0.00 C+0 HETATM 56 O UNK 0 7.119 -1.203 3.550 0.00 0.00 O+0 HETATM 57 C UNK 0 8.357 -1.157 2.832 0.00 0.00 C+0 HETATM 58 C UNK 0 9.229 0.022 3.292 0.00 0.00 C+0 HETATM 59 O UNK 0 10.549 -0.034 2.755 0.00 0.00 O+0 HETATM 60 C UNK 0 8.182 -1.157 1.306 0.00 0.00 C+0 HETATM 61 O UNK 0 9.376 -1.624 0.668 0.00 0.00 O+0 HETATM 62 C UNK 0 6.992 -2.042 0.957 0.00 0.00 C+0 HETATM 63 O UNK 0 6.921 -2.143 -0.475 0.00 0.00 O+0 HETATM 64 C UNK 0 5.691 -1.453 1.535 0.00 0.00 C+0 HETATM 65 O UNK 0 4.761 -2.528 1.770 0.00 0.00 O+0 HETATM 66 C UNK 0 3.965 -2.872 0.624 0.00 0.00 C+0 HETATM 67 O UNK 0 2.600 -2.612 0.946 0.00 0.00 O+0 HETATM 68 C UNK 0 1.855 -3.780 1.288 0.00 0.00 C+0 HETATM 69 C UNK 0 0.494 -3.315 1.794 0.00 0.00 C+0 HETATM 70 C UNK 0 1.722 -4.665 0.033 0.00 0.00 C+0 HETATM 71 O UNK 0 0.958 -5.835 0.360 0.00 0.00 O+0 HETATM 72 C UNK 0 0.178 -6.372 -0.720 0.00 0.00 C+0 HETATM 73 O UNK 0 -0.972 -6.983 -0.128 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.942 -7.411 -1.100 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.322 -7.992 -2.373 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.228 -6.947 -3.353 0.00 0.00 O+0 HETATM 77 C UNK 0 0.075 -8.534 -2.074 0.00 0.00 C+0 HETATM 78 O UNK 0 0.638 -9.079 -3.275 0.00 0.00 O+0 HETATM 79 C UNK 0 0.989 -7.431 -1.507 0.00 0.00 C+0 HETATM 80 O UNK 0 1.766 -6.802 -2.547 0.00 0.00 O+0 HETATM 81 C UNK 0 3.121 -5.032 -0.496 0.00 0.00 C+0 HETATM 82 O UNK 0 3.231 -4.691 -1.893 0.00 0.00 O+0 HETATM 83 C UNK 0 4.275 -4.334 0.235 0.00 0.00 C+0 HETATM 84 O UNK 0 5.457 -4.389 -0.601 0.00 0.00 O+0 HETATM 85 C UNK 0 4.069 3.583 1.613 0.00 0.00 C+0 HETATM 86 C UNK 0 4.127 5.115 1.646 0.00 0.00 C+0 HETATM 87 C UNK 0 4.389 5.662 3.083 0.00 0.00 C+0 HETATM 88 C UNK 0 5.248 6.940 2.958 0.00 0.00 C+0 HETATM 89 C UNK 0 3.043 6.071 3.720 0.00 0.00 C+0 HETATM 90 C UNK 0 3.536 2.906 0.343 0.00 0.00 C+0 HETATM 91 C UNK 0 2.448 2.137 0.490 0.00 0.00 C+0 HETATM 92 C UNK 0 1.975 1.103 -0.456 0.00 0.00 C+0 HETATM 93 C UNK 0 2.928 0.710 -1.603 0.00 0.00 C+0 HETATM 94 C UNK 0 2.143 -0.168 -2.691 0.00 0.00 C+0 HETATM 95 C UNK 0 3.199 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H+0 HETATM 285 H UNK 0 0.736 -7.159 -6.096 0.00 0.00 H+0 HETATM 286 H UNK 0 -4.633 -3.109 -6.297 0.00 0.00 H+0 HETATM 287 H UNK 0 -5.331 -3.971 -3.692 0.00 0.00 H+0 HETATM 288 H UNK 0 -5.898 -1.578 -4.712 0.00 0.00 H+0 HETATM 289 H UNK 0 -3.346 -0.472 -5.048 0.00 0.00 H+0 HETATM 290 H UNK 0 -4.582 -0.588 -2.822 0.00 0.00 H+0 HETATM 291 H UNK 0 -5.598 -1.127 -0.964 0.00 0.00 H+0 HETATM 292 H UNK 0 -4.886 -3.654 1.357 0.00 0.00 H+0 HETATM 293 H UNK 0 -2.363 -4.307 -0.226 0.00 0.00 H+0 HETATM 294 H UNK 0 -2.462 -3.511 1.345 0.00 0.00 H+0 HETATM 295 H UNK 0 -1.995 -5.849 1.281 0.00 0.00 H+0 HETATM 296 H UNK 0 -4.646 -5.044 -1.356 0.00 0.00 H+0 HETATM 297 H UNK 0 -4.398 -6.247 0.804 0.00 0.00 H+0 HETATM 298 H UNK 0 -6.892 -4.819 -1.660 0.00 0.00 H+0 HETATM 299 H UNK 0 -7.095 -5.883 0.507 0.00 0.00 H+0 HETATM 300 H UNK 0 -7.590 -2.628 -1.283 0.00 0.00 H+0 HETATM 301 H UNK 0 -7.692 -3.250 1.027 0.00 0.00 H+0 HETATM 302 H UNK 0 -1.857 1.005 -5.184 0.00 0.00 H+0 HETATM 303 H UNK 0 -0.322 1.690 -5.659 0.00 0.00 H+0 HETATM 304 H UNK 0 -0.543 -0.059 -5.718 0.00 0.00 H+0 HETATM 305 H UNK 0 -0.573 1.981 -1.891 0.00 0.00 H+0 HETATM 306 H UNK 0 -0.561 2.893 -3.400 0.00 0.00 H+0 HETATM 307 H UNK 0 -1.958 1.926 -2.961 0.00 0.00 H+0 HETATM 308 H UNK 0 1.464 0.113 -4.670 0.00 0.00 H+0 HETATM 309 H UNK 0 1.233 2.719 -4.554 0.00 0.00 H+0 HETATM 310 H UNK 0 2.693 1.884 -4.875 0.00 0.00 H+0 HETATM 311 H UNK 0 1.846 3.179 -2.253 0.00 0.00 H+0 HETATM 312 H UNK 0 3.077 3.692 -3.384 0.00 0.00 H+0 HETATM 313 H UNK 0 4.497 1.317 -4.122 0.00 0.00 H+0 HETATM 314 H UNK 0 5.519 2.430 -3.308 0.00 0.00 H+0 HETATM 315 H UNK 0 5.426 0.762 -2.735 0.00 0.00 H+0 HETATM 316 H UNK 0 5.307 4.889 -0.869 0.00 0.00 H+0 HETATM 317 H UNK 0 3.671 4.874 -1.488 0.00 0.00 H+0 HETATM 318 H UNK 0 5.035 4.311 -2.466 0.00 0.00 H+0 HETATM 319 H UNK 0 5.584 1.157 -0.307 0.00 0.00 H+0 HETATM 320 H UNK 0 6.470 2.325 -1.276 0.00 0.00 H+0 HETATM 321 H UNK 0 7.231 2.173 1.065 0.00 0.00 H+0 HETATM 322 H UNK 0 7.667 3.921 -0.181 0.00 0.00 H+0 HETATM 323 H UNK 0 0.221 -0.467 11.022 0.00 0.00 H+0 HETATM 324 H UNK 0 0.744 -1.072 8.926 0.00 0.00 H+0 HETATM 325 H UNK 0 -1.152 -2.816 11.186 0.00 0.00 H+0 HETATM 326 H UNK 0 -1.502 -0.403 12.630 0.00 0.00 H+0 HETATM 327 H UNK 0 -2.995 2.913 4.349 0.00 0.00 H+0 HETATM 328 H UNK 0 -3.743 3.883 1.782 0.00 0.00 H+0 HETATM 329 H UNK 0 -1.105 3.737 2.875 0.00 0.00 H+0 HETATM 330 H UNK 0 0.158 2.041 3.379 0.00 0.00 H+0 HETATM 331 H UNK 0 -2.722 4.090 -6.146 0.00 0.00 H+0 HETATM 332 H UNK 0 -1.498 4.059 -8.235 0.00 0.00 H+0 HETATM 333 H UNK 0 -1.824 6.042 -9.672 0.00 0.00 H+0 HETATM 334 H UNK 0 -1.423 4.619 -10.657 0.00 0.00 H+0 HETATM 335 H UNK 0 -3.095 5.223 -10.567 0.00 0.00 H+0 HETATM 336 H UNK 0 -3.894 2.909 -9.805 0.00 0.00 H+0 HETATM 337 H UNK 0 -2.342 1.152 -10.004 0.00 0.00 H+0 HETATM 338 H UNK 0 -2.381 1.695 -7.446 0.00 0.00 H+0 HETATM 339 H UNK 0 -4.836 0.912 -8.607 0.00 0.00 H+0 HETATM 340 H UNK 0 -5.231 2.816 -7.378 0.00 0.00 H+0 HETATM 341 H UNK 0 -4.508 1.085 -5.968 0.00 0.00 H+0 CONECT 1 2 164 165 CONECT 2 3 1 166 CONECT 3 4 5 2 153 CONECT 4 3 167 168 169 CONECT 5 6 3 170 171 CONECT 6 7 5 172 173 CONECT 7 8 6 174 CONECT 8 10 7 9 CONECT 9 8 175 176 177 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 13 10 CONECT 13 151 14 12 178 CONECT 14 13 16 15 179 CONECT 15 14 180 181 182 CONECT 16 14 17 CONECT 17 149 16 18 183 CONECT 18 19 17 CONECT 19 23 21 18 20 CONECT 20 19 184 185 186 CONECT 21 19 22 187 CONECT 22 21 188 189 CONECT 23 24 19 190 191 CONECT 24 25 23 192 193 CONECT 25 24 26 194 CONECT 26 27 28 25 CONECT 27 26 195 196 197 CONECT 28 29 30 26 CONECT 29 28 CONECT 30 31 28 CONECT 31 147 32 30 198 CONECT 32 31 34 33 199 CONECT 33 32 200 201 202 CONECT 34 32 35 CONECT 35 145 34 36 203 CONECT 36 37 35 CONECT 37 41 39 36 38 CONECT 38 37 204 205 206 CONECT 39 37 40 207 CONECT 40 39 208 209 CONECT 41 42 37 210 211 CONECT 42 43 41 212 213 CONECT 43 44 42 214 CONECT 44 46 43 45 CONECT 45 44 215 216 217 CONECT 46 48 44 47 CONECT 47 46 CONECT 48 49 46 CONECT 49 50 87 48 218 CONECT 50 51 49 219 220 CONECT 51 143 85 50 52 CONECT 52 51 54 53 CONECT 53 52 CONECT 54 52 55 CONECT 55 64 56 54 221 CONECT 56 57 55 CONECT 57 60 56 58 222 CONECT 58 59 57 223 224 CONECT 59 58 225 CONECT 60 62 57 61 226 CONECT 61 60 227 CONECT 62 64 60 63 228 CONECT 63 62 229 CONECT 64 55 62 65 230 CONECT 65 66 64 CONECT 66 83 67 65 231 CONECT 67 66 68 CONECT 68 67 70 69 232 CONECT 69 68 233 234 235 CONECT 70 81 68 71 236 CONECT 71 72 70 CONECT 72 79 73 71 237 CONECT 73 74 72 CONECT 74 75 73 238 239 CONECT 75 77 74 76 240 CONECT 76 75 241 CONECT 77 79 75 78 242 CONECT 78 77 243 CONECT 79 72 77 80 244 CONECT 80 79 245 CONECT 81 70 83 82 246 CONECT 82 81 247 CONECT 83 81 66 84 248 CONECT 84 83 249 CONECT 85 90 51 86 250 CONECT 86 85 87 251 252 CONECT 87 49 86 88 89 CONECT 88 87 253 254 255 CONECT 89 87 256 257 258 CONECT 90 91 140 85 CONECT 91 90 92 259 CONECT 92 93 91 260 261 CONECT 93 94 138 92 262 CONECT 94 96 135 93 95 CONECT 95 94 263 264 265 CONECT 96 97 94 266 267 CONECT 97 98 96 268 269 CONECT 98 97 132 99 270 CONECT 99 98 100 CONECT 100 119 101 99 271 CONECT 101 102 100 CONECT 102 115 101 103 272 CONECT 103 104 102 273 274 CONECT 104 103 105 CONECT 105 113 106 104 275 CONECT 106 107 105 CONECT 107 109 106 108 276 CONECT 108 107 277 278 279 CONECT 109 111 107 110 280 CONECT 110 109 281 CONECT 111 113 109 112 282 CONECT 112 111 283 CONECT 113 105 111 114 284 CONECT 114 113 285 CONECT 115 117 102 116 286 CONECT 116 115 287 CONECT 117 119 115 118 288 CONECT 118 117 289 CONECT 119 100 117 120 290 CONECT 120 121 119 CONECT 121 122 120 130 291 CONECT 122 123 121 CONECT 123 126 122 124 292 CONECT 124 125 123 293 294 CONECT 125 124 295 CONECT 126 123 127 128 296 CONECT 127 126 297 CONECT 128 129 130 126 298 CONECT 129 128 299 CONECT 130 131 121 128 300 CONECT 131 130 301 CONECT 132 98 135 133 134 CONECT 133 132 302 303 304 CONECT 134 132 305 306 307 CONECT 135 132 94 136 308 CONECT 136 135 137 309 310 CONECT 137 136 138 311 312 CONECT 138 137 93 140 139 CONECT 139 138 313 314 315 CONECT 140 138 90 142 141 CONECT 141 140 316 317 318 CONECT 142 140 143 319 320 CONECT 143 142 51 144 321 CONECT 144 143 322 CONECT 145 35 147 146 323 CONECT 146 145 324 CONECT 147 145 31 148 325 CONECT 148 147 326 CONECT 149 17 151 150 327 CONECT 150 149 328 CONECT 151 149 13 152 329 CONECT 152 151 330 CONECT 153 154 3 CONECT 154 153 162 155 331 CONECT 155 156 154 CONECT 156 158 155 157 332 CONECT 157 156 333 334 335 CONECT 158 160 156 159 336 CONECT 159 158 337 CONECT 160 162 158 161 338 CONECT 161 160 339 CONECT 162 154 160 163 340 CONECT 163 162 341 CONECT 164 1 CONECT 165 1 CONECT 166 2 CONECT 167 4 CONECT 168 4 CONECT 169 4 CONECT 170 5 CONECT 171 5 CONECT 172 6 CONECT 173 6 CONECT 174 7 CONECT 175 9 CONECT 176 9 CONECT 177 9 CONECT 178 13 CONECT 179 14 CONECT 180 15 CONECT 181 15 CONECT 182 15 CONECT 183 17 CONECT 184 20 CONECT 185 20 CONECT 186 20 CONECT 187 21 CONECT 188 22 CONECT 189 22 CONECT 190 23 CONECT 191 23 CONECT 192 24 CONECT 193 24 CONECT 194 25 CONECT 195 27 CONECT 196 27 CONECT 197 27 CONECT 198 31 CONECT 199 32 CONECT 200 33 CONECT 201 33 CONECT 202 33 CONECT 203 35 CONECT 204 38 CONECT 205 38 CONECT 206 38 CONECT 207 39 CONECT 208 40 CONECT 209 40 CONECT 210 41 CONECT 211 41 CONECT 212 42 CONECT 213 42 CONECT 214 43 CONECT 215 45 CONECT 216 45 CONECT 217 45 CONECT 218 49 CONECT 219 50 CONECT 220 50 CONECT 221 55 CONECT 222 57 CONECT 223 58 CONECT 224 58 CONECT 225 59 CONECT 226 60 CONECT 227 61 CONECT 228 62 CONECT 229 63 CONECT 230 64 CONECT 231 66 CONECT 232 68 CONECT 233 69 CONECT 234 69 CONECT 235 69 CONECT 236 70 CONECT 237 72 CONECT 238 74 CONECT 239 74 CONECT 240 75 CONECT 241 76 CONECT 242 77 CONECT 243 78 CONECT 244 79 CONECT 245 80 CONECT 246 81 CONECT 247 82 CONECT 248 83 CONECT 249 84 CONECT 250 85 CONECT 251 86 CONECT 252 86 CONECT 253 88 CONECT 254 88 CONECT 255 88 CONECT 256 89 CONECT 257 89 CONECT 258 89 CONECT 259 91 CONECT 260 92 CONECT 261 92 CONECT 262 93 CONECT 263 95 CONECT 264 95 CONECT 265 95 CONECT 266 96 CONECT 267 96 CONECT 268 97 CONECT 269 97 CONECT 270 98 CONECT 271 100 CONECT 272 102 CONECT 273 103 CONECT 274 103 CONECT 275 105 CONECT 276 107 CONECT 277 108 CONECT 278 108 CONECT 279 108 CONECT 280 109 CONECT 281 110 CONECT 282 111 CONECT 283 112 CONECT 284 113 CONECT 285 114 CONECT 286 115 CONECT 287 116 CONECT 288 117 CONECT 289 118 CONECT 290 119 CONECT 291 121 CONECT 292 123 CONECT 293 124 CONECT 294 124 CONECT 295 125 CONECT 296 126 CONECT 297 127 CONECT 298 128 CONECT 299 129 CONECT 300 130 CONECT 301 131 CONECT 302 133 CONECT 303 133 CONECT 304 133 CONECT 305 134 CONECT 306 134 CONECT 307 134 CONECT 308 135 CONECT 309 136 CONECT 310 136 CONECT 311 137 CONECT 312 137 CONECT 313 139 CONECT 314 139 CONECT 315 139 CONECT 316 141 CONECT 317 141 CONECT 318 141 CONECT 319 142 CONECT 320 142 CONECT 321 143 CONECT 322 144 CONECT 323 145 CONECT 324 146 CONECT 325 147 CONECT 326 148 CONECT 327 149 CONECT 328 150 CONECT 329 151 CONECT 330 152 CONECT 331 154 CONECT 332 156 CONECT 333 157 CONECT 334 157 CONECT 335 157 CONECT 336 158 CONECT 337 159 CONECT 338 160 CONECT 339 161 CONECT 340 162 CONECT 341 163 MASTER 0 0 0 0 0 0 0 0 341 0 708 0 END SMILES for NP0032715 (gummiferaoside C)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]9([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]8([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]7([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@]6(C(=O)O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032715 (gummiferaoside C)InChI=1S/C113H178O50/c1-22-107(16,161-99-83(135)73(125)67(119)51(8)146-99)36-26-29-48(5)93(140)155-88-53(10)149-101(86(138)79(88)131)163-109(18,24-3)37-27-30-49(6)94(141)156-87-52(9)148-100(85(137)78(87)130)162-108(17,23-2)35-25-28-47(4)92(139)153-65-42-113(104(142)160-103-91(75(127)70(122)59(44-115)151-103)158-97-84(136)77(129)89(54(11)147-97)157-96-80(132)68(120)57(116)45-143-96)56(40-105(65,12)13)55-31-32-62-110(19)38-34-64(106(14,15)61(110)33-39-111(62,20)112(55,21)41-63(113)117)154-102-90(159-98-82(134)74(126)69(121)58(43-114)150-98)76(128)71(123)60(152-102)46-144-95-81(133)72(124)66(118)50(7)145-95/h22-24,28-31,50-54,56-91,95-103,114-138H,1-3,25-27,32-46H2,4-21H3/b47-28+,48-29+,49-30+/t50-,51+,52+,53+,54-,56-,57+,58+,59+,60+,61+,62-,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73-,74+,75-,76-,77-,78+,79+,80+,81-,82+,83+,84+,85+,86+,87+,88+,89-,90+,91+,95-,96-,97-,98-,99-,100-,101-,102-,103-,107+,108+,109+,110-,111+,112+,113+/m0/s1 3D Structure for NP0032715 (gummiferaoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C113H178O50 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2336.6170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2335.13859 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aS,10S,12aR,12bS,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aS,10S,12aR,12bS,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[C@]9([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]8([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]7([H])O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[C@]6(C(=O)O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C113H178O50/c1-22-107(16,161-99-83(135)73(125)67(119)51(8)146-99)36-26-29-48(5)93(140)155-88-53(10)149-101(86(138)79(88)131)163-109(18,24-3)37-27-30-49(6)94(141)156-87-52(9)148-100(85(137)78(87)130)162-108(17,23-2)35-25-28-47(4)92(139)153-65-42-113(104(142)160-103-91(75(127)70(122)59(44-115)151-103)158-97-84(136)77(129)89(54(11)147-97)157-96-80(132)68(120)57(116)45-143-96)56(40-105(65,12)13)55-31-32-62-110(19)38-34-64(106(14,15)61(110)33-39-111(62,20)112(55,21)41-63(113)117)154-102-90(159-98-82(134)74(126)69(121)58(43-114)150-98)76(128)71(123)60(152-102)46-144-95-81(133)72(124)66(118)50(7)145-95/h22-24,28-31,50-54,56-91,95-103,114-138H,1-3,25-27,32-46H2,4-21H3/b47-28+,48-29+,49-30+/t50-,51+,52+,53+,54-,56-,57+,58+,59+,60+,61+,62-,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73-,74+,75-,76-,77-,78+,79+,80+,81-,82+,83+,84+,85+,86+,87+,88+,89-,90+,91+,95-,96-,97-,98-,99-,100-,101-,102-,103-,107+,108+,109+,110-,111+,112+,113+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MGIDRSGNPPWHNL-LUYKGKNPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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